The electronic modulation characteristics of efficient metal phosphide electrocatalysts can be utilized to tune the performance of oxygen evolution reaction(OER).However,improving the overall water splitting performan...The electronic modulation characteristics of efficient metal phosphide electrocatalysts can be utilized to tune the performance of oxygen evolution reaction(OER).However,improving the overall water splitting performance remains a challenging task.By building metal organic framework(MOF)on MOF heterostructures,an efficient strategy for controlling the electrical structure of MOFs was presented in this study.ZIF-67 was in-situ synthesized on MIL-88(Fe)using a two-step self-assembly method,followed by low-temperature phosphorization to ultimately synthesize FeP-CoP_(3)bimetallic phosphides.By combining atomic orbital theory and theoretical calculations(density functional theory),the results reveal the successful modulation of electronic orbitals in FeP-CoP_(3)bimetallic phosphides,which are synthesized from MOF on MOF structure.The synergistic impact of the metal center Co species and the phase conjugation of both kinds of MOFs are responsible for this regulatory phenomenon.Therefore,the catalyst demonstrates excellent properties,demonstrating HER 81 mV(η10)in a 1.0 mol L^(−1)KOH solution and OER 239 mV(η50)low overpotentials.The FeP-CoP_(3)linked dual electrode alkaline batteries,which are bifunctional electrocatalysts,have a good electrocatalytic ability and may last for 50 h.They require just 1.49 V(η50)for total water breakdown.Through this technique,the electrical structure of electrocatalysts may be altered to increase catalytic activity.展开更多
Vera Rubin measured the rotational speeds of galaxies, Ref. [1] 1983, and she found that the masses of galaxies were not enough to produce the measured speeds of rotation. Therefore, it was inferred that there must be...Vera Rubin measured the rotational speeds of galaxies, Ref. [1] 1983, and she found that the masses of galaxies were not enough to produce the measured speeds of rotation. Therefore, it was inferred that there must be an unknown matter which is many times the known visible and dark matter. In this study, the solution to the dark matter mystery of spiral galaxies is a four-dimensional mass in the space of four distance dimensions, coordinates: x,y,z,x', in which x' is the fourth distance dimension. The four-dimensional mass is a black hole, and it generates the main gravitation field of the galaxy. This mysterious black hole is located in the fourth dimension at the distance x' = X'. The rotational speed distribution curves of the galaxy NGC 3198 have been presented in Ref. [2]. The speed distribution curve of the galactic halo in that publication corresponds to the speed distribution curve of the four-dimensional black hole in this study. In order to find out how well this four-dimensional model functions, the speed distribution curve of the four-dimensional black hole was calculated, and it was compared with the halo curve of Ref. [2]. The conclusion was that the calculated speed distribution curve of the black hole was a good match to the halo curve of Ref. [2]. Furthermore, the rotational speed distribution curves of the four-dimensional black hole were calculated by using different values of the reduced distance X', which yielded at the distance X' = 0 a black hole of radius R = 7.7 × 10<sup>17</sup> m. By using the relativistic Lorentz transformation, it was shown in this study that a star falling into the four-dimensional black hole remains rotating it at near speed of light, and cannot fall into the actual black hole.展开更多
The results of predicting thermodynamic properties in the full composition range of Ti-Al binary melts in a temperature range from 1973 to 2273 K were obtained by coupling with the developed thermodynamic model for ca...The results of predicting thermodynamic properties in the full composition range of Ti-Al binary melts in a temperature range from 1973 to 2273 K were obtained by coupling with the developed thermodynamic model for calculating mass action concentration N_i of structural units in Ti-Al system based on the atom and molecule coexistence theory（AMCT）. Temperature dependence of the activity coefficients of Ti and Al in natural logarithmic form in the infinitely dilute solution（0x_（Ti）0.01） of Ti-Al binary melts was also determined from the calculated activity coefficients of Ti and Al at temperatures of 1973, 2073, 2173, and 2273 K. The standard molar Gibbs free energy change of dissolving pure liquid element i（l） for forming 1%（mass fraction） element i in Ti-Al binary melts further was deduced. With the aid of this model, meanwhile, the determined excess thermodynamic properties, such as the excess molar mixing Gibbs free energy/entropy/enthalpy were also calculated.展开更多
In this paper, we have declined the formalism of the method of the Modified Atomic Orbital Theory (MAOT) applied to the calculations of energies of doubly excited states 2<em>snp</em>, 3<em>snp</e...In this paper, we have declined the formalism of the method of the Modified Atomic Orbital Theory (MAOT) applied to the calculations of energies of doubly excited states 2<em>snp</em>, 3<em>snp</em>, and 4<em>snp</em> Helium-like systems. Then we also applied the variational procedure of the Modified Atomic Orbital Theory to the computations of total energies, excitation energies of doubly-excited states 2<em>snp</em>, 3<em>snp</em>, 4<em>snp</em> types of Helium-like systems. The results obtained in this work are in good agreement with the experimental and theoretical values available.展开更多
We report in this paper energy positions of the 2P˚_2s^(2)2p^(2)(^(1)D)nd 2P,2P˚_2s^(2)2p^(2)(^(1)D)nd 2S,2P˚_2s^(2)2p^(2)(^(1)D)ns^(2)D,2P˚_2s^(2)2p^(2)(^(1)S)nd ^(2)D,and 2P˚_2s^(2)2p^(3)(^(3)P)np ^(2)D Rydberg seri...We report in this paper energy positions of the 2P˚_2s^(2)2p^(2)(^(1)D)nd 2P,2P˚_2s^(2)2p^(2)(^(1)D)nd 2S,2P˚_2s^(2)2p^(2)(^(1)D)ns^(2)D,2P˚_2s^(2)2p^(2)(^(1)S)nd ^(2)D,and 2P˚_2s^(2)2p^(3)(^(3)P)np ^(2)D Rydberg series in the photoionization spectra originating from 2P˚metastable state of O+ions.Calculations are performed up to n=30 using the Modified Orbital Atomic Theory(MAOT).The present results are compared to the experimental data of Aguilar which are the only available values.The accurate data presented in this work may be a useful guideline for future experimental and other theoretical studies.展开更多
We report in this paper energy positions of the 2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd(<sup>2</sup>F);2D<sup>0</sup>_2s<...We report in this paper energy positions of the 2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd(<sup>2</sup>F);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd(<sup>2</sup>D);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd(<sup>2</sup>P);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)ns(<sup>2</sup>D);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>3</sup>(<sup>3</sup>D)np(<sup>2</sup>P);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>3</sup>(<sup>3</sup>D<sup>0</sup>)np(<sup>2</sup>F), and 4S<sup>0</sup>_2s<sup>2</sup>2p<sup>3</sup>(<sup>5</sup>S<sup>0</sup>)np(<sup>4</sup>P) Rydberg series in the photoionization spectra originating from 2D<sup>0</sup> and 4S<sup>0</sup> metastable states of O<sup>+</sup> ion. Calculations are performed up to n = 20 using the Modified Orbital Atomic Theory (MAOT) [1]. The present results are compared to the experimental data of Aguilar et al. [2] which are the only available values. The accurate data presented in this work may be a useful guideline for future experimental and other theoretical studies.展开更多
The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H...The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H- and Zr3O7H- are observed after the reaction. Den-sity functional theory calculations indicate that the hydrogen abstraction is favorable in the reaction of Zr2O5- with C2H6, which supports that the observed Zr2O5H- and Zr3O7H- are due to hydrogen atom abstraction from the alkane molecules. This work shows a newpossible pathway in the reaction of zirconium oxide cluster anions with alkane molecules.展开更多
Some basic physics of burgeoning quantum neuroscience is described. Anatomy of the neuron suggests that nonsynaptic mechanisms of signal transmittance occur via electric current acceleration and companion electromagne...Some basic physics of burgeoning quantum neuroscience is described. Anatomy of the neuron suggests that nonsynaptic mechanisms of signal transmittance occur via electric current acceleration and companion electromagnetic field fluctuation. I have named this mechanism of solution chemistry the ebb effect. Phase-locking between neural structure and electric fields that are emergent from cellular EM field fluctuations, in addition to feedback loops within neural networks, are the probable driver of macroscopic oscillation and flow shapes in the brain. CEMI (conscious electromagnetic information) theory is a promising framework for explaining intentionality and the spectrum of arousal as EM field effects. Relatively low frequency electromagnetic radiation is emitted by the accelerating electric currents of neurons. It is hypothesized that this EM radiation superpositions with molecular structure as it spreads to comprise percepts, the hybrid wavelengths of which form subjective images while wavelength vibrations result in subjective feel. These superposition arrays are termed a coherence field, and in combination with the synchronizing influence of quantum entanglement and electromagnetic fluctuations may constitute much of awareness’ substance. If conclusively verified, coherence field theory should have significance ranging from the treatment of perceptual disorders such as anosognosia to advancing foundational constructs like atomic theory.展开更多
We report in this paper the ground-state energy 2s^(2)^(1)S and total energies of doubly excited states 2p^(2)^(1)D,3d^(2)^(1)D,4f^(2)^(1)I of the Helium isoelectronic sequence from H-to Ca^(18+).Calculations are perf...We report in this paper the ground-state energy 2s^(2)^(1)S and total energies of doubly excited states 2p^(2)^(1)D,3d^(2)^(1)D,4f^(2)^(1)I of the Helium isoelectronic sequence from H-to Ca^(18+).Calculations are performed using the Modified Atomic Orbital Theory(MAOT)in the framework of a variational procedure.The purpose of this study required a mathematical development of the Hamiltonian applied to Slater-type wave function[1]combining with Hylleraas-type wave function[2].The study leads to analytical expressions which are carried out under special MAXIMA computational program.This first proposed MAOT variational procedure,leads to accurate results in good agreement as well as with available other theoretical results than experimental data.In the present work,a new correlated wave function is presented to express analytically the total energies for the 2s21S ground state and each doubly 2p^(2)^(1)D,3d^(2)^(1)D,4f^(2)^(1)I excited states in the He-like systems.The present accurate data may be a useful guideline for future experimental and theoretical studies in the(nI^(2))systems.展开更多
Quantum aspects of the Joule-Lenz law for the transmission of energy allowed us to calculate the time rate of energy transitions between the quantum states of the hydrogen atom in a fully non-probabilistic way. The ca...Quantum aspects of the Joule-Lenz law for the transmission of energy allowed us to calculate the time rate of energy transitions between the quantum states of the hydrogen atom in a fully non-probabilistic way. The calculation has been extended to all transitions between p and s states having main quantum numbers not exceeding 6. An evident similarity between the intensity pattern obtained from the Joule-Lenz law and the corresponding quantum-mechanical transition pro-babilities has been shown.展开更多
In the relativistic mechanics, we calculate a minimal distance between the time scale of a one-dimensional motion having a larger velocity and the time scale of a similar motion with a lower velocity. Concerning the q...In the relativistic mechanics, we calculate a minimal distance between the time scale of a one-dimensional motion having a larger velocity and the time scale of a similar motion with a lower velocity. Concerning the quantum theory, we demonstrate that mechanical parameters entering the electron motion in the Bohr hydrogen atom can provide us with a correct size of the time interval entering the Joule-Lenz law for the emission energy between two neighbouring quantum levels of the atom.展开更多
In the common theory of the Universe, the redshift of the light wavelength from distant stars indicates the speed of the star. In this study, the model of the Universe is the surface volume of the four-dimensional sph...In the common theory of the Universe, the redshift of the light wavelength from distant stars indicates the speed of the star. In this study, the model of the Universe is the surface volume of the four-dimensional sphere, and the shape of the Universe results in the most of the redshift of light wavelength. Therefore, there is no dark energy accelerating the Universe. The surface of the four-dimensional sphere is a volume, and this volume is a good model for the Universe. The surface volume of the four-dimensional sphere has been explained by a model of four-dimensional cube, within which the forming of surface volume can be easily shown. The model of four-dimensional cube containing six side cubes is ingenious for explaining the structure of the four-dimensional Universe, but it is not enough because the four-dimensional cube has not six side cubes, but eight side cubes. Therefore, in this study a better method has been created to construct the four-dimensional cube. Our three-dimensional Universe is the surface of the four-dimensional sphere Universe. The volume of our three-dimensional Universe is finite, and beneath it is the infinite volume four-dimensional Super Universe. Two important basic formulae have been derived: The surface volume of the four-dimensional sphere is π<sup>3</sup>R<sup>3</sup> in which R is the radius of the sphere, and the fourth-power volume of the four-dimensional sphere is 1/4 π<sup>3</sup>R<sup>4</sup>. The volume of the Universe has been calculated π<sup>3</sup>R<sup>3</sup> = 62 × 10<sup>30</sup> ly<sup>3</sup>. Time as the fourth dimension of the space takes effect only near the speed of light, and therefore it has been ignored in this study.展开更多
This study contains the solution of the dark matter mystery of spiral galaxies by using the space of four distance dimensions <i><span>x</span></i><span>, </span><i><span&g...This study contains the solution of the dark matter mystery of spiral galaxies by using the space of four distance dimensions <i><span>x</span></i><span>, </span><i><span>y</span></i><span>, </span><i><span>z</span></i><span>, </span><i><span>x</span></i><i><span>'</span></i><span "=""><span>, in which </span><i><span>x</span></i></span><i><span>'</span></i><span "=""><span> is the fourth distance dimension. The calculation of galaxy rotation has been presented in the space of four dimensions by using two dimensional section </span><i><span>x</span></i><span>, </span><i><span>x</span></i></span><i><span>'</span></i><span "=""><span> and three dimensional section </span><i><span>x</span></i><span>, </span><i><span>y</span></i><span>, </span><i><span>x</span></i></span><i><span>'</span></i><span "=""><span>. The four dimensional mass </span><i><span>M</span></i><span> which generates the main gravitation field of galaxy is located at the fourth dimension at the distance </span><i><span>x</span></i></span><i><span>'</span></i><span "=""><span> = </span><i><span>X</span></i></span><i><span>'</span></i><span "=""><span> and other dimensions are zero </span><i><span>x</span></i><span> = 0, </span><i><span>y</span></i><span> = 0, </span><i><span>z</span></i><span> = 0. The method to calculate the speed distribution curve of four dimensional mass </span><i><span>V</span><sub><span>M</span></sub></i><span>: the speed distribution curve </span><i><span>V</span><sub><span>M</span></sub> </i><span>is calculated by using the equation in which the gravitational force is equal to the centrifugal force </span></span><span "=""><span>of rotation. The solution of this equation yields the speed distribution</span><span> component </span><i><span>V</span><sub><span>M</span></sub></i><span> of the four dimensional mass </span><i><span>M</span></i><span> and the value of the mass </span><i><span>M.</span></i><span> In the publication </span></span><span>[1]</span><span "=""><span> has been presented rotational speed distributions curves of the galaxy NGC 3198. The speed distribution curve of galactic halo in that publication corresponds to the speed distribution curve </span><i><span>V</span><sub><span>M</span></sub></i><span> of four dimensional mass </span><i><span>M</span></i><span> of this study. In order to find out how well this four dimensional model functions, the speed distribution curve </span><i><span>V</span><sub><span>M</span></sub></i><span> of four dimensional mass </span><i><span>M</span></i><span> has been calculated by using two pairs of rotational radius and speed values. The conclusions and findings: the calculated distribution curve </span><i><span>V</span><sub><span>M</span></sub></i><span> was a good match for the halo curve of the publication </span></span><span>[1]</span><span background:lime;"=""></span><span minion="" pro="" capt","serif";background:lime;"=""></span><span "=""><span>. Furthermore, four rotational speed distribution curve </span><i><span>V</span><sub><span>M</span></sub></i><span> was calculated using different values of the distance </span><i><span>X</span></i></span><i><span>'</span></i><span>, which yielded different values for the maximum radius of galaxy. In this manner the different galaxy models of the publication </span><span minion="" pro="" capt","serif";"=""><span> </span><span style="background:lime;"></span></span>[2]<sup><span background:lime;"=""></span><span minion="" pro="" capt","serif";background:lime;"=""></span></sup><span><sup> </sup>were obtained. By that means the solution of dark matter mystery has been proved.</span>展开更多
This study is a continuation of the solution to the dark matter mystery in the earlier study. In that study, the theoretical four-dimensional mass generates similar galaxy rotations as were measured. This proves that ...This study is a continuation of the solution to the dark matter mystery in the earlier study. In that study, the theoretical four-dimensional mass generates similar galaxy rotations as were measured. This proves that the theory of four-dimensional mass is correct, especially as all the calculations are basic mechanics and easy to understand. Most of the mass and energy in the Universe is unknown. The common knowledge is that the ordinary mass is only about 5%, the dark matter that rotates the galaxies comprises 26%, and dark energy that expands the Universe at an accelerating speed is 69%. This study solves the mystery of dark energy by using the structure of the four-dimensional Universe. The theory of the Universe expanding at an accelerating speed has been based on the redshift measurements, in which the redshift of light from distant galaxies increases at an accelerating rate. Therefore, it has been inferred that the whole Universe expands at an accelerating speed. In this study, the model of the Universe is the surface volume of the four-dimensional spherical Universe. This type of structure of the Universe creates the same kind of an accelerating redshift increase which has been measured. In order to prove this theory, the model of the surface volume of the four-dimensional Universe was constructed, the equation of the redshift caused by this Universe was solved, and the theoretical equation was shown to be the same as the measured redshift in the Universe. The measured redshift in the Universe was obtained from the derivative of the model of the expanding Universe. A similar model of the Universe has been published by NASA. The four-dimensional model of the Universe in this study yielded the Universe that was found to have decelerating expansion at this point of time, and a Big Bang that was not very big.展开更多
Defect curvature was developed based on our previously proposed direction curvature theory. Defect curvature, as a universal criterion, was used to identify vacancy formation energies E_f of mono-vacancies to octa-vac...Defect curvature was developed based on our previously proposed direction curvature theory. Defect curvature, as a universal criterion, was used to identify vacancy formation energies E_f of mono-vacancies to octa-vacancies in a（5,5） tube. An ab initio calculation results showed that E_f decreased with increasing the defect curvature K_（V_s）（s = 1~8）. The structures with removed carbon atoms along zigzag chain or the tubular axis were the most stable in each kind of Vs, because their corresponding K_（V_s） was the largest. In addition, local product structures disturbed the variation rule of E_f as K_（V_s）. There was an odd-even oscillation rule in the smallest E_f among each kind of Vs as the s value and vacancies V2, V4 and V6 were more stable. The stabilities of the related vacancy structures were confirmed by two dissociation processes.展开更多
Second-order nonlinear optical(NLO)crystalline materials are fundamentally and technologically important for their ability to double or triple the frequency of lasers.This article provides a brief review of the atom r...Second-order nonlinear optical(NLO)crystalline materials are fundamentally and technologically important for their ability to double or triple the frequency of lasers.This article provides a brief review of the atom response theory(ART)of NLO responses recently developed on the basis of the partial response functional method.The ART analysis enables one to quantitatively evaluate the contributions of individual constituent atoms to the second harmonic generation(SHG)response of a NLO crystal material on the basis of first principles DFT calculations.The general partitioning principles developed in our recent work provide the conceptual foundation for determining the functional motifs of SHG responses.In this mini review we will focus on the concepts and principles as well as on applications with examples.Some practically important empirical rules resulting from the ART studies will also be reviewed.展开更多
The hydrogen bonding character between the BF4- and glycine was theoretically studied at the level of B3LYP/6-31＋G^＊, single point energies were performed at the level of B3LYP/6-311＋＋G^＊＊. The relevant geometri...The hydrogen bonding character between the BF4- and glycine was theoretically studied at the level of B3LYP/6-31＋G^＊, single point energies were performed at the level of B3LYP/6-311＋＋G^＊＊. The relevant geometrical characteristics, energy properties, as well as the characters of the intramolecular hydrogen bonds have been studied. Atoms in molecule theory topological analysis indicated the （3,-1） critical points for hydrogen bonds. In addition, the electron density and Laplacian were in the range suggested for the hydrogen bonds. Especially, the changes of atomic charge, hydrogen upon hydrogen bonds formation dipole moment, enegry as well as volume of the were systemitically discussed.展开更多
Let A :=(A_1, A_2) be a pair of expansive dilations and φ : R^n×R^m×[0, ∞) → [0, ∞) an anisotropic product Musielak-Orlicz function. In this article, we introduce the anisotropic product Musielak-Orlicz ...Let A :=(A_1, A_2) be a pair of expansive dilations and φ : R^n×R^m×[0, ∞) → [0, ∞) an anisotropic product Musielak-Orlicz function. In this article, we introduce the anisotropic product Musielak-Orlicz Hardy space H~φ_A(R^n× R^m) via the anisotropic Lusin-area function and establish its atomic characterization, the g-function characterization, the g_λ~*-function characterization and the discrete wavelet characterization via first giving out an anisotropic product Peetre inequality of Musielak-Orlicz type. Moreover, we prove that finite atomic decomposition norm on a dense subspace of H~φ_A(R^n× R^m) is equivalent to the standard infinite atomic decomposition norm. As an application, we show that, for a given admissible triplet(φ, q, s), if T is a sublinear operator and maps all(φ, q, s)-atoms into uniformly bounded elements of some quasi-Banach spaces B, then T uniquely extends to a bounded sublinear operator from H~φ_A(R^n× R^m) to B. Another application is that we obtain the boundedness of anisotropic product singular integral operators from H~φ_A(R^n× R^m) to L~φ(R^n× R^m)and from H~φ_A(R^n×R^m) to itself, whose kernels are adapted to the action of A. The results of this article essentially extend the existing results for weighted product Hardy spaces on R^n× R^m and are new even for classical product Orlicz-Hardy spaces.展开更多
A series of shikonin derivatives have been designed and their radical scavenging activity has been characterized by the B3LYP/6-31 ＋G（d） approach. The hydrogen bond properties of the studied structures were investi...A series of shikonin derivatives have been designed and their radical scavenging activity has been characterized by the B3LYP/6-31 ＋G（d） approach. The hydrogen bond properties of the studied structures were investigated using the atoms in molecules （AIM） theory. The calculated results reveal that the hydrogen bond is important for good scavenging activity. The introduction of electron-drawing （electron-donating） groups increases （decreases） the scavenging activities of radical and radical cations of shikonin derivatives. Shikonin derivatives appear to be good candidates for the single-electron-transfer mechanism, particularly for -N（CH3）2 derivative. Taking this system as an example, we present an efficient method for the investigation of radical scavenging activity from theoretical point of view. With the current work, we hope to highlight the radical scavenging activity of hydroxynaphtho- quinones derivatives and stimulate the interest for further studies and exploitation in pharmaceutical industry.展开更多
The energies, geometries and harmonic vibrational frequencies of 1 ： 1 5-hydroxytryptamine-water （5-HT-H20） complexes are studied at the MP2/6-311 ＋ ＋ G（d,p） level. Natural bond orbital （NBO）, quantum theory ...The energies, geometries and harmonic vibrational frequencies of 1 ： 1 5-hydroxytryptamine-water （5-HT-H20） complexes are studied at the MP2/6-311 ＋ ＋ G（d,p） level. Natural bond orbital （NBO）, quantum theory of atoms in molecules （QTAIM） analyses and the localized molecular orbital energy decomposition analysis （LMO-EDA） were performed to explore the nature of the hydrogen-bonding interactions in these complexes. Various types of hydro- gen bonds （H-bonds） are formed in these 5-HT-H20 complexes. The intermolecular C4H55HT＇＂Ow H-bond in HTW3 is strengthened due to the cooperativity, whereas no such cooperativity is found in the other 5-HT-H20 complexes. H-bond in which nitrogen atom of amino in 5-HT acted as proton donors was stronger than other H-bonds. Our researches show that the hydrogen bonding interaction plays a vital role on the relative stabilities of 5-HT-H20 complexes.展开更多
文摘The electronic modulation characteristics of efficient metal phosphide electrocatalysts can be utilized to tune the performance of oxygen evolution reaction(OER).However,improving the overall water splitting performance remains a challenging task.By building metal organic framework(MOF)on MOF heterostructures,an efficient strategy for controlling the electrical structure of MOFs was presented in this study.ZIF-67 was in-situ synthesized on MIL-88(Fe)using a two-step self-assembly method,followed by low-temperature phosphorization to ultimately synthesize FeP-CoP_(3)bimetallic phosphides.By combining atomic orbital theory and theoretical calculations(density functional theory),the results reveal the successful modulation of electronic orbitals in FeP-CoP_(3)bimetallic phosphides,which are synthesized from MOF on MOF structure.The synergistic impact of the metal center Co species and the phase conjugation of both kinds of MOFs are responsible for this regulatory phenomenon.Therefore,the catalyst demonstrates excellent properties,demonstrating HER 81 mV(η10)in a 1.0 mol L^(−1)KOH solution and OER 239 mV(η50)low overpotentials.The FeP-CoP_(3)linked dual electrode alkaline batteries,which are bifunctional electrocatalysts,have a good electrocatalytic ability and may last for 50 h.They require just 1.49 V(η50)for total water breakdown.Through this technique,the electrical structure of electrocatalysts may be altered to increase catalytic activity.
文摘Vera Rubin measured the rotational speeds of galaxies, Ref. [1] 1983, and she found that the masses of galaxies were not enough to produce the measured speeds of rotation. Therefore, it was inferred that there must be an unknown matter which is many times the known visible and dark matter. In this study, the solution to the dark matter mystery of spiral galaxies is a four-dimensional mass in the space of four distance dimensions, coordinates: x,y,z,x', in which x' is the fourth distance dimension. The four-dimensional mass is a black hole, and it generates the main gravitation field of the galaxy. This mysterious black hole is located in the fourth dimension at the distance x' = X'. The rotational speed distribution curves of the galaxy NGC 3198 have been presented in Ref. [2]. The speed distribution curve of the galactic halo in that publication corresponds to the speed distribution curve of the four-dimensional black hole in this study. In order to find out how well this four-dimensional model functions, the speed distribution curve of the four-dimensional black hole was calculated, and it was compared with the halo curve of Ref. [2]. The conclusion was that the calculated speed distribution curve of the black hole was a good match to the halo curve of Ref. [2]. Furthermore, the rotational speed distribution curves of the four-dimensional black hole were calculated by using different values of the reduced distance X', which yielded at the distance X' = 0 a black hole of radius R = 7.7 × 10<sup>17</sup> m. By using the relativistic Lorentz transformation, it was shown in this study that a star falling into the four-dimensional black hole remains rotating it at near speed of light, and cannot fall into the actual black hole.
基金Project(U1560203)supported by the Joint Funds of the National Natural Science Foundation of ChinaProject(51274031)supported by the National Natural Science Foundation of China
文摘The results of predicting thermodynamic properties in the full composition range of Ti-Al binary melts in a temperature range from 1973 to 2273 K were obtained by coupling with the developed thermodynamic model for calculating mass action concentration N_i of structural units in Ti-Al system based on the atom and molecule coexistence theory（AMCT）. Temperature dependence of the activity coefficients of Ti and Al in natural logarithmic form in the infinitely dilute solution（0x_（Ti）0.01） of Ti-Al binary melts was also determined from the calculated activity coefficients of Ti and Al at temperatures of 1973, 2073, 2173, and 2273 K. The standard molar Gibbs free energy change of dissolving pure liquid element i（l） for forming 1%（mass fraction） element i in Ti-Al binary melts further was deduced. With the aid of this model, meanwhile, the determined excess thermodynamic properties, such as the excess molar mixing Gibbs free energy/entropy/enthalpy were also calculated.
文摘In this paper, we have declined the formalism of the method of the Modified Atomic Orbital Theory (MAOT) applied to the calculations of energies of doubly excited states 2<em>snp</em>, 3<em>snp</em>, and 4<em>snp</em> Helium-like systems. Then we also applied the variational procedure of the Modified Atomic Orbital Theory to the computations of total energies, excitation energies of doubly-excited states 2<em>snp</em>, 3<em>snp</em>, 4<em>snp</em> types of Helium-like systems. The results obtained in this work are in good agreement with the experimental and theoretical values available.
文摘We report in this paper energy positions of the 2P˚_2s^(2)2p^(2)(^(1)D)nd 2P,2P˚_2s^(2)2p^(2)(^(1)D)nd 2S,2P˚_2s^(2)2p^(2)(^(1)D)ns^(2)D,2P˚_2s^(2)2p^(2)(^(1)S)nd ^(2)D,and 2P˚_2s^(2)2p^(3)(^(3)P)np ^(2)D Rydberg series in the photoionization spectra originating from 2P˚metastable state of O+ions.Calculations are performed up to n=30 using the Modified Orbital Atomic Theory(MAOT).The present results are compared to the experimental data of Aguilar which are the only available values.The accurate data presented in this work may be a useful guideline for future experimental and other theoretical studies.
文摘We report in this paper energy positions of the 2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd(<sup>2</sup>F);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd(<sup>2</sup>D);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd(<sup>2</sup>P);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)ns(<sup>2</sup>D);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>3</sup>(<sup>3</sup>D)np(<sup>2</sup>P);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>3</sup>(<sup>3</sup>D<sup>0</sup>)np(<sup>2</sup>F), and 4S<sup>0</sup>_2s<sup>2</sup>2p<sup>3</sup>(<sup>5</sup>S<sup>0</sup>)np(<sup>4</sup>P) Rydberg series in the photoionization spectra originating from 2D<sup>0</sup> and 4S<sup>0</sup> metastable states of O<sup>+</sup> ion. Calculations are performed up to n = 20 using the Modified Orbital Atomic Theory (MAOT) [1]. The present results are compared to the experimental data of Aguilar et al. [2] which are the only available values. The accurate data presented in this work may be a useful guideline for future experimental and other theoretical studies.
基金This work was supported by the Chinese Academy of Sciences （Hundred Talents Fund）, the National Natural Science Foundation of China （No.20703048 and No.20803083）, and the Center of Molecular Science Foundation of Institute of Chemistry, Chinese Academy of Sciences （No.CMS-LX200902）.
文摘The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H- and Zr3O7H- are observed after the reaction. Den-sity functional theory calculations indicate that the hydrogen abstraction is favorable in the reaction of Zr2O5- with C2H6, which supports that the observed Zr2O5H- and Zr3O7H- are due to hydrogen atom abstraction from the alkane molecules. This work shows a newpossible pathway in the reaction of zirconium oxide cluster anions with alkane molecules.
文摘Some basic physics of burgeoning quantum neuroscience is described. Anatomy of the neuron suggests that nonsynaptic mechanisms of signal transmittance occur via electric current acceleration and companion electromagnetic field fluctuation. I have named this mechanism of solution chemistry the ebb effect. Phase-locking between neural structure and electric fields that are emergent from cellular EM field fluctuations, in addition to feedback loops within neural networks, are the probable driver of macroscopic oscillation and flow shapes in the brain. CEMI (conscious electromagnetic information) theory is a promising framework for explaining intentionality and the spectrum of arousal as EM field effects. Relatively low frequency electromagnetic radiation is emitted by the accelerating electric currents of neurons. It is hypothesized that this EM radiation superpositions with molecular structure as it spreads to comprise percepts, the hybrid wavelengths of which form subjective images while wavelength vibrations result in subjective feel. These superposition arrays are termed a coherence field, and in combination with the synchronizing influence of quantum entanglement and electromagnetic fluctuations may constitute much of awareness’ substance. If conclusively verified, coherence field theory should have significance ranging from the treatment of perceptual disorders such as anosognosia to advancing foundational constructs like atomic theory.
文摘We report in this paper the ground-state energy 2s^(2)^(1)S and total energies of doubly excited states 2p^(2)^(1)D,3d^(2)^(1)D,4f^(2)^(1)I of the Helium isoelectronic sequence from H-to Ca^(18+).Calculations are performed using the Modified Atomic Orbital Theory(MAOT)in the framework of a variational procedure.The purpose of this study required a mathematical development of the Hamiltonian applied to Slater-type wave function[1]combining with Hylleraas-type wave function[2].The study leads to analytical expressions which are carried out under special MAXIMA computational program.This first proposed MAOT variational procedure,leads to accurate results in good agreement as well as with available other theoretical results than experimental data.In the present work,a new correlated wave function is presented to express analytically the total energies for the 2s21S ground state and each doubly 2p^(2)^(1)D,3d^(2)^(1)D,4f^(2)^(1)I excited states in the He-like systems.The present accurate data may be a useful guideline for future experimental and theoretical studies in the(nI^(2))systems.
文摘Quantum aspects of the Joule-Lenz law for the transmission of energy allowed us to calculate the time rate of energy transitions between the quantum states of the hydrogen atom in a fully non-probabilistic way. The calculation has been extended to all transitions between p and s states having main quantum numbers not exceeding 6. An evident similarity between the intensity pattern obtained from the Joule-Lenz law and the corresponding quantum-mechanical transition pro-babilities has been shown.
文摘In the relativistic mechanics, we calculate a minimal distance between the time scale of a one-dimensional motion having a larger velocity and the time scale of a similar motion with a lower velocity. Concerning the quantum theory, we demonstrate that mechanical parameters entering the electron motion in the Bohr hydrogen atom can provide us with a correct size of the time interval entering the Joule-Lenz law for the emission energy between two neighbouring quantum levels of the atom.
文摘In the common theory of the Universe, the redshift of the light wavelength from distant stars indicates the speed of the star. In this study, the model of the Universe is the surface volume of the four-dimensional sphere, and the shape of the Universe results in the most of the redshift of light wavelength. Therefore, there is no dark energy accelerating the Universe. The surface of the four-dimensional sphere is a volume, and this volume is a good model for the Universe. The surface volume of the four-dimensional sphere has been explained by a model of four-dimensional cube, within which the forming of surface volume can be easily shown. The model of four-dimensional cube containing six side cubes is ingenious for explaining the structure of the four-dimensional Universe, but it is not enough because the four-dimensional cube has not six side cubes, but eight side cubes. Therefore, in this study a better method has been created to construct the four-dimensional cube. Our three-dimensional Universe is the surface of the four-dimensional sphere Universe. The volume of our three-dimensional Universe is finite, and beneath it is the infinite volume four-dimensional Super Universe. Two important basic formulae have been derived: The surface volume of the four-dimensional sphere is π<sup>3</sup>R<sup>3</sup> in which R is the radius of the sphere, and the fourth-power volume of the four-dimensional sphere is 1/4 π<sup>3</sup>R<sup>4</sup>. The volume of the Universe has been calculated π<sup>3</sup>R<sup>3</sup> = 62 × 10<sup>30</sup> ly<sup>3</sup>. Time as the fourth dimension of the space takes effect only near the speed of light, and therefore it has been ignored in this study.
文摘This study contains the solution of the dark matter mystery of spiral galaxies by using the space of four distance dimensions <i><span>x</span></i><span>, </span><i><span>y</span></i><span>, </span><i><span>z</span></i><span>, </span><i><span>x</span></i><i><span>'</span></i><span "=""><span>, in which </span><i><span>x</span></i></span><i><span>'</span></i><span "=""><span> is the fourth distance dimension. The calculation of galaxy rotation has been presented in the space of four dimensions by using two dimensional section </span><i><span>x</span></i><span>, </span><i><span>x</span></i></span><i><span>'</span></i><span "=""><span> and three dimensional section </span><i><span>x</span></i><span>, </span><i><span>y</span></i><span>, </span><i><span>x</span></i></span><i><span>'</span></i><span "=""><span>. The four dimensional mass </span><i><span>M</span></i><span> which generates the main gravitation field of galaxy is located at the fourth dimension at the distance </span><i><span>x</span></i></span><i><span>'</span></i><span "=""><span> = </span><i><span>X</span></i></span><i><span>'</span></i><span "=""><span> and other dimensions are zero </span><i><span>x</span></i><span> = 0, </span><i><span>y</span></i><span> = 0, </span><i><span>z</span></i><span> = 0. The method to calculate the speed distribution curve of four dimensional mass </span><i><span>V</span><sub><span>M</span></sub></i><span>: the speed distribution curve </span><i><span>V</span><sub><span>M</span></sub> </i><span>is calculated by using the equation in which the gravitational force is equal to the centrifugal force </span></span><span "=""><span>of rotation. The solution of this equation yields the speed distribution</span><span> component </span><i><span>V</span><sub><span>M</span></sub></i><span> of the four dimensional mass </span><i><span>M</span></i><span> and the value of the mass </span><i><span>M.</span></i><span> In the publication </span></span><span>[1]</span><span "=""><span> has been presented rotational speed distributions curves of the galaxy NGC 3198. The speed distribution curve of galactic halo in that publication corresponds to the speed distribution curve </span><i><span>V</span><sub><span>M</span></sub></i><span> of four dimensional mass </span><i><span>M</span></i><span> of this study. In order to find out how well this four dimensional model functions, the speed distribution curve </span><i><span>V</span><sub><span>M</span></sub></i><span> of four dimensional mass </span><i><span>M</span></i><span> has been calculated by using two pairs of rotational radius and speed values. The conclusions and findings: the calculated distribution curve </span><i><span>V</span><sub><span>M</span></sub></i><span> was a good match for the halo curve of the publication </span></span><span>[1]</span><span background:lime;"=""></span><span minion="" pro="" capt","serif";background:lime;"=""></span><span "=""><span>. Furthermore, four rotational speed distribution curve </span><i><span>V</span><sub><span>M</span></sub></i><span> was calculated using different values of the distance </span><i><span>X</span></i></span><i><span>'</span></i><span>, which yielded different values for the maximum radius of galaxy. In this manner the different galaxy models of the publication </span><span minion="" pro="" capt","serif";"=""><span> </span><span style="background:lime;"></span></span>[2]<sup><span background:lime;"=""></span><span minion="" pro="" capt","serif";background:lime;"=""></span></sup><span><sup> </sup>were obtained. By that means the solution of dark matter mystery has been proved.</span>
文摘This study is a continuation of the solution to the dark matter mystery in the earlier study. In that study, the theoretical four-dimensional mass generates similar galaxy rotations as were measured. This proves that the theory of four-dimensional mass is correct, especially as all the calculations are basic mechanics and easy to understand. Most of the mass and energy in the Universe is unknown. The common knowledge is that the ordinary mass is only about 5%, the dark matter that rotates the galaxies comprises 26%, and dark energy that expands the Universe at an accelerating speed is 69%. This study solves the mystery of dark energy by using the structure of the four-dimensional Universe. The theory of the Universe expanding at an accelerating speed has been based on the redshift measurements, in which the redshift of light from distant galaxies increases at an accelerating rate. Therefore, it has been inferred that the whole Universe expands at an accelerating speed. In this study, the model of the Universe is the surface volume of the four-dimensional spherical Universe. This type of structure of the Universe creates the same kind of an accelerating redshift increase which has been measured. In order to prove this theory, the model of the surface volume of the four-dimensional Universe was constructed, the equation of the redshift caused by this Universe was solved, and the theoretical equation was shown to be the same as the measured redshift in the Universe. The measured redshift in the Universe was obtained from the derivative of the model of the expanding Universe. A similar model of the Universe has been published by NASA. The four-dimensional model of the Universe in this study yielded the Universe that was found to have decelerating expansion at this point of time, and a Big Bang that was not very big.
基金Supported by Talent Incubation Funding of School of Materials and Metallurgy(2014CY012)Produce-Learn-Research project of Inner Mongolia University of Science&Technology(PY-201502)
文摘Defect curvature was developed based on our previously proposed direction curvature theory. Defect curvature, as a universal criterion, was used to identify vacancy formation energies E_f of mono-vacancies to octa-vacancies in a（5,5） tube. An ab initio calculation results showed that E_f decreased with increasing the defect curvature K_（V_s）（s = 1~8）. The structures with removed carbon atoms along zigzag chain or the tubular axis were the most stable in each kind of Vs, because their corresponding K_（V_s） was the largest. In addition, local product structures disturbed the variation rule of E_f as K_（V_s）. There was an odd-even oscillation rule in the smallest E_f among each kind of Vs as the s value and vacancies V2, V4 and V6 were more stable. The stabilities of the related vacancy structures were confirmed by two dissociation processes.
基金financially supported by the National Natural Science Foundation(NSF)of China(21921001,21703251,22031009,22075282,61874122)the Strategic Priority Research Program of the Chinese Academy of Sciences(CAS)(XDB20000000)+2 种基金the National Key Research and Development Program of China(2016YFB0701001)the NSF of Fujian Province(2019J05151,2019J01121)the Youth Innovation Promotion of CAS(2019302)。
文摘Second-order nonlinear optical(NLO)crystalline materials are fundamentally and technologically important for their ability to double or triple the frequency of lasers.This article provides a brief review of the atom response theory(ART)of NLO responses recently developed on the basis of the partial response functional method.The ART analysis enables one to quantitatively evaluate the contributions of individual constituent atoms to the second harmonic generation(SHG)response of a NLO crystal material on the basis of first principles DFT calculations.The general partitioning principles developed in our recent work provide the conceptual foundation for determining the functional motifs of SHG responses.In this mini review we will focus on the concepts and principles as well as on applications with examples.Some practically important empirical rules resulting from the ART studies will also be reviewed.
文摘The hydrogen bonding character between the BF4- and glycine was theoretically studied at the level of B3LYP/6-31＋G^＊, single point energies were performed at the level of B3LYP/6-311＋＋G^＊＊. The relevant geometrical characteristics, energy properties, as well as the characters of the intramolecular hydrogen bonds have been studied. Atoms in molecule theory topological analysis indicated the （3,-1） critical points for hydrogen bonds. In addition, the electron density and Laplacian were in the range suggested for the hydrogen bonds. Especially, the changes of atomic charge, hydrogen upon hydrogen bonds formation dipole moment, enegry as well as volume of the were systemitically discussed.
基金supported by National Natural Science Foundation of China (Grant Nos. 11671414, 11271091, 11471040, 11461065, 11661075, 11571039 and 11671185)
文摘Let A :=(A_1, A_2) be a pair of expansive dilations and φ : R^n×R^m×[0, ∞) → [0, ∞) an anisotropic product Musielak-Orlicz function. In this article, we introduce the anisotropic product Musielak-Orlicz Hardy space H~φ_A(R^n× R^m) via the anisotropic Lusin-area function and establish its atomic characterization, the g-function characterization, the g_λ~*-function characterization and the discrete wavelet characterization via first giving out an anisotropic product Peetre inequality of Musielak-Orlicz type. Moreover, we prove that finite atomic decomposition norm on a dense subspace of H~φ_A(R^n× R^m) is equivalent to the standard infinite atomic decomposition norm. As an application, we show that, for a given admissible triplet(φ, q, s), if T is a sublinear operator and maps all(φ, q, s)-atoms into uniformly bounded elements of some quasi-Banach spaces B, then T uniquely extends to a bounded sublinear operator from H~φ_A(R^n× R^m) to B. Another application is that we obtain the boundedness of anisotropic product singular integral operators from H~φ_A(R^n× R^m) to L~φ(R^n× R^m)and from H~φ_A(R^n×R^m) to itself, whose kernels are adapted to the action of A. The results of this article essentially extend the existing results for weighted product Hardy spaces on R^n× R^m and are new even for classical product Orlicz-Hardy spaces.
文摘A series of shikonin derivatives have been designed and their radical scavenging activity has been characterized by the B3LYP/6-31 ＋G（d） approach. The hydrogen bond properties of the studied structures were investigated using the atoms in molecules （AIM） theory. The calculated results reveal that the hydrogen bond is important for good scavenging activity. The introduction of electron-drawing （electron-donating） groups increases （decreases） the scavenging activities of radical and radical cations of shikonin derivatives. Shikonin derivatives appear to be good candidates for the single-electron-transfer mechanism, particularly for -N（CH3）2 derivative. Taking this system as an example, we present an efficient method for the investigation of radical scavenging activity from theoretical point of view. With the current work, we hope to highlight the radical scavenging activity of hydroxynaphtho- quinones derivatives and stimulate the interest for further studies and exploitation in pharmaceutical industry.
文摘The energies, geometries and harmonic vibrational frequencies of 1 ： 1 5-hydroxytryptamine-water （5-HT-H20） complexes are studied at the MP2/6-311 ＋ ＋ G（d,p） level. Natural bond orbital （NBO）, quantum theory of atoms in molecules （QTAIM） analyses and the localized molecular orbital energy decomposition analysis （LMO-EDA） were performed to explore the nature of the hydrogen-bonding interactions in these complexes. Various types of hydro- gen bonds （H-bonds） are formed in these 5-HT-H20 complexes. The intermolecular C4H55HT＇＂Ow H-bond in HTW3 is strengthened due to the cooperativity, whereas no such cooperativity is found in the other 5-HT-H20 complexes. H-bond in which nitrogen atom of amino in 5-HT acted as proton donors was stronger than other H-bonds. Our researches show that the hydrogen bonding interaction plays a vital role on the relative stabilities of 5-HT-H20 complexes.
