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Hydrogenic donor impurity states and intersubband optical absorption spectra of monolayer transition metal dichalcogenides in dielectric environments
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作者 吴曙东 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第5期619-626,共8页
The hydrogenic donor impurity states and intersubband optical absorption spectra in monolayer transition metal dichalcogenides(ML TMDs) under dielectric environments are theoretically investigated based on a two-dimen... The hydrogenic donor impurity states and intersubband optical absorption spectra in monolayer transition metal dichalcogenides(ML TMDs) under dielectric environments are theoretically investigated based on a two-dimensional(2D)nonorthogonal associated Laguerre basis set. The 2D quantum confinement effect together with the strongly reduced dielectric screening results in the strong attractive Coulomb potential between electron and donor ion, with exceptionally large impurity binding energy and huge intersubband oscillator strength. These lead to the strong interaction of the electron with light in a 2D regime. The intersubband optical absorption spectra exhibit strong absorption lines of the non-hydrogenic Rydberg series in the mid-infrared range of light. The strength of the Coulomb potential can be controlled by changing the dielectric environment. The electron affinity difference leads to charge transfer between ML TMD and the dielectric environment, generating the polarization-electric field in ML TMD accompanied by weakening the Coulomb interaction strength. The larger the dielectric constant of the dielectric environment, the more the charge transfer is, accompanied by the larger polarization-electric field and the stronger dielectric screening. The dielectric environment is shown to provide an efficient tool to tune the wavelength and output of the mid-infrared intersubband devices based on ML TMDs. 展开更多
关键词 monolayer transition metal dichalcogenides hydrogenic donor impurity intersubband optical absorption dielectric environment nonorthogonal associated Laguerre basis
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Double Differential Cross-Section for the Ionization of Hydrogenic 2S Metastable State
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作者 Md. Thowhidul Hoque Chowdhury Sunil Dhar 《Open Journal of Microphysics》 CAS 2023年第1期1-13,共13页
Double differential cross-sections of first Born estimation for ionization of hydrogenic 2S state by electrons are assessed for various kinematics situations in the asymmetric coplanar geometry. A final state wave fun... Double differential cross-sections of first Born estimation for ionization of hydrogenic 2S state by electrons are assessed for various kinematics situations in the asymmetric coplanar geometry. A final state wave function of multiple scattering theory is followed in this study. The present outcomes are compared with those of hydrogenic ground state, 2P state and ground state experimental results. Obtained findings show a good qualitative agreement with existing results. 展开更多
关键词 HYDROGEN IONIZATION Double Differential Cross-Section METASTABLE SCATTERING
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Binding Energy and Photoionization of Hydrogenic Impurities in GaAs/Ga_(1-x)Al_xAs Quantum Well Wires 被引量:1
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作者 刘建军 苏会 +1 位作者 关荣华 杨国琛 《Journal of Semiconductors》 EI CAS CSCD 北大核心 2003年第6期561-566,共6页
The binding energy and the photon energy dependence of the photoionization cross-section are calculated for a hydrogenic impurity in GaAs/Ga 1-xAl xAs quantum well wires.The correlation between confined and non-co... The binding energy and the photon energy dependence of the photoionization cross-section are calculated for a hydrogenic impurity in GaAs/Ga 1-xAl xAs quantum well wires.The correlation between confined and non-confined direction of the wire in the variational wave function is taken into account.The results show that the photoionization cross-sections are affected by the width of the wire and that their magnitudes are larger than those in infinite potential quantum well wires.In comparison with previous's results,the variational wave function improves the binding energy and decreases the value of photoionization cross-sections of the hydrogenic impurities,which makes the results more reasonable. 展开更多
关键词 photoionization cross-section binding energy hydrogenic impurity quantum well wire
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Electronic States of a Shallow Hydrogenic Donor Impurity in Different Shaped Semiconductor Quantum Wells 被引量:3
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作者 JIANG Li-Ming WANG Hai-Long +2 位作者 WU Hui-Ting GONG Qian FENG Song-Lin 《Communications in Theoretical Physics》 SCIE CAS CSCD 2009年第6期1135-1138,共4页
The shallow hydrogenic donor impurity states in square, V-shaped, and parabolic quantum wells are studied in the framework of effective-mass envelope-function theory using the plane wave basis. The first four impurity... The shallow hydrogenic donor impurity states in square, V-shaped, and parabolic quantum wells are studied in the framework of effective-mass envelope-function theory using the plane wave basis. The first four impurity energy levels and binding energy of the ground state are more easily calculated than with the variation method. The calculation results indicate that impurity energy levels decrease with the increase of the well width and decrease quickly when the well width is small. The binding energy of the ground state increases until it reaches a maximum value, and then decreases as the well width increases. The results are meaningful and can be widely applied in the design of various optoelectronie devices. 展开更多
关键词 hydrogenic donor impurity binding energy electronic states quantum well
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The binding energy of a hydrogenic impurity in self-assembled double quantum dots 被引量:2
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作者 张红 王学 +1 位作者 赵剑锋 刘建军 《Chinese Physics B》 SCIE EI CAS CSCD 2011年第12期373-377,共5页
The binding energy of a hydrogenic impurity in self-assembled double quantum dots is calculated via the finitedifference method. The variation in binding energy with donor position, structure parameters and external m... The binding energy of a hydrogenic impurity in self-assembled double quantum dots is calculated via the finitedifference method. The variation in binding energy with donor position, structure parameters and external magnetic field is studied in detail. The results found are: (i) the binding energy has a complex behaviour due to coupling between the two dots; (ii) the binding energy is much larger when the donor is placed in the centre of one dot than in other positions; and (iii) the external magnetic field has different effects on the binding energy for different quantum-dot sizes or lateral confinements. 展开更多
关键词 hydrogenic impurity double quantum dots binding energy magnetic field
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Simultaneous Effects of Hydrostatic Pressure and Conduction Band Non-parabolicity on Binding Energies and Diamagnetic Susceptibility of a Hydrogenic Impurity in Spherical Quantum Dots 被引量:1
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作者 G.Rezaei N.A.Doostimotlagh B.Vaseghi 《Communications in Theoretical Physics》 SCIE CAS CSCD 2011年第8期377-381,共5页
Simultaneous effects of conduction band non-parabolicity and hydrostatic pressure on the binding energies of 1S, 2S, and 2P states along with diamagnetic susceptibility of an on-center hydrogenic impurity confined in ... Simultaneous effects of conduction band non-parabolicity and hydrostatic pressure on the binding energies of 1S, 2S, and 2P states along with diamagnetic susceptibility of an on-center hydrogenic impurity confined in typical GaAs/Alx- Ga1-x As spherical quantum dots are theoretically investigated using the matrix diagonalization method. In this regard, the effect of band non-parabolieity has been performed using the Luttinger-Kohn effective mass equation. The binding energies and the diamagnetic susceptibility of the hydrogenic impurity are computed as a function of the dot radius and different values of the pressure in the presence of conduction band non-parabolicity effect. The results we arrived at are as follows: the incorporation of the band edge non-parabolicity increases the binding energies and decreases the absolute value of the diamagnetic susceptibility for a given pressure and radius; the binding energies increase and the magnitude of the diamagnetic susceptibility reduces with increasing pressure. 展开更多
关键词 non-parabolic conduction band hydrostatic pressure quantum dots hydrogenic impurity diamagnetic susceptibility
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Stark Effect Dependence on Hydrogenic Impurities in GaAs Parabolic Quantum-Well Wires 被引量:1
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作者 WANG Sheng WEI Guo-Zhu HAN Yu 《Communications in Theoretical Physics》 SCIE CAS CSCD 2009年第11期953-959,共7页
The ground-state and lowest excited-state binding energies of a hydrogenic impurity in GaAs parabolic quantum-well wires (Q WWs) subjected to external electric and magnetic fields are investigated using the finite-d... The ground-state and lowest excited-state binding energies of a hydrogenic impurity in GaAs parabolic quantum-well wires (Q WWs) subjected to external electric and magnetic fields are investigated using the finite-difference method within the quasi-one-dimensional effective potential model. We define an effective radius Pen of a cylindrical QWW, which can describe the strength of the lateral confinement. For the ground state, the position of the largest probability density of electron in x-y plane is located at a point, while for the lowest excited state, is located on a circularity whose radius is Pen. The point and circularity are pushed along the left haft of the center axis of the quantum-well wire by the electric field dire ted along the right half. When an impurity is located at the point or within the circularity, the ground-state or lowest excited-state binding energies are the largest; when the impurity is apart from the point or circularity, the ground-state or lowest excited-state binding energies start to decrease. 展开更多
关键词 hydrogenic impurity quantum-well wire magnetic field binding energy
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Factors Controlling the Distribution of Transitional Metal Elements in Marine Hydrogenic Ferromanganese Crusts 被引量:1
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作者 JIANG Xuejun YAO De +1 位作者 LN Xuehui ZHAI Shikui 《Journal of Ocean University of China》 SCIE CAS 2009年第1期57-64,共8页
A series of selective dissolution experunents were conducted on the hydrogeinc ferromanganese crusts collected near Line Island to study the geochemistry of Mn, Fe, Cu, Co, Ni and Ti. Despite of the fact that the very... A series of selective dissolution experunents were conducted on the hydrogeinc ferromanganese crusts collected near Line Island to study the geochemistry of Mn, Fe, Cu, Co, Ni and Ti. Despite of the fact that the very close intergrowth between amorphous ferric oxyhydroxides and 6-MnO2 exists in the hydrogenic ferromanganese crusts, there is no isomorphous substitution between iron and manganese. This is because the two elements in oxides have different crystal chemistry and geochemistry, such assertion bemg in agreement with the results of selective dissolution experiments. Transitional metal elements such as Cu, Co, Ni and Ti are enriched in different phases, i.e. Ni and Co are incorporated into 6-MnO2 while Cu and Ti are incorporated into ferric oxyhy- droxides. The distributions of the elements in amorphous ferric oxyhydroxides and δ-MnO2 are controlled by the existing states of the elements in the seawater and the crystal chemistry and geochemistry of these elements/inns in oxides. 展开更多
关键词 hydrogenic ferromanganese crust selective dissolution experiments transitional metal elements DISTRIBUTION
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Effect of pH and temperature on acidogenic and hydrogenic activities of glucose-degrading bio-granules
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作者 冯玉杰 Herbert H.P.Fang 《Journal of Harbin Institute of Technology(New Series)》 EI CAS 2002年第4期343-347,共5页
Series batch experiments were made to investigate the influences of pH and temperature on the activity of acidogenus and acidogenus in glucose-degrading bacteria cultured in an UASB(up-flow anaerobic sludge blanket) r... Series batch experiments were made to investigate the influences of pH and temperature on the activity of acidogenus and acidogenus in glucose-degrading bacteria cultured in an UASB(up-flow anaerobic sludge blanket) reactor for glucose fermentation and hydrogen production. The bacteria exhibited different capability to recover to produce hydrogen at different initial pH and temperature. Hydrogen production, VFA production, COD removal and COD balance were measured at different pH and 20, 37 ℃ respectively with the same glucose and VSS in vials. Results showed that there are different influences on the activity of acidogenic bacteria at varied pH and result in a variety of amount of hydrogen production, specific hydrogen production and VFA production, etc. Through the present study, when nonmalized to the weight of VSS, a maximal biogas and hydrogen production of 1 717 1 ml/g and 870 0 ml/g were obtained when pH equals 9 at 37 ℃ and 679 00 ml/g of biogas, 246 35 ml/g of hydrogen were also got when pH equals 5 at 20 ℃ respectively. The maximal specific hydrogen production (SHA) was 116 56 ml/h,g around 8 of pH value at 37 ℃ and 6 46 ml/h,g around 4 of pH value at 20 ℃, which were obtained by calculating the slope of the accumulated hydrogen gas via time. Butyric acid fermentation was important for hydrogen production. Large quantity of unknown COD was found in the vials when a small quantity of bio-gas was produced, but relative less unknown COD was determined when there was large quantity of hydrogen produced. This revealed a better engineering foreground for application of hydrogen bio-production. 展开更多
关键词 bio-production of hydrogen GLUCOSE FERMENTATION pH influence acidogenic BACTERIA hydrogenic BACTERIA
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Spectra of Hydrogenic Donor States in Quantum-Dot Quantum Well Structures
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作者 UO Ying XIE Hong-jing +2 位作者 MA Ben-kun LI Jia-qiang ZHU Jia-lin 《Chinese Physics Letters》 SCIE CAS CSCD 1999年第9期680-682,共3页
The series expansion approach has been employed to calculate the exact energy spectra of hydrogenic donor states in a quantum-dot quantum well(QDQW). The result shows that the hydrogenic donor energy levels are very d... The series expansion approach has been employed to calculate the exact energy spectra of hydrogenic donor states in a quantum-dot quantum well(QDQW). The result shows that the hydrogenic donor energy levels are very different from those in a quantum dot. In a QDQW, the donor energy levels depend on not only the radius of core and the barrier, but also the numbers of small wells. When there exist two small wells outside the core, the “band gap”exists between donor levels, and its width depends on the depth of the small wells. 展开更多
关键词 DONOR QUANTUM hydrogenic
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Insights on advanced substrates for controllable fabrication of photoanodes toward efficient and stable photoelectrochemical water splitting 被引量:2
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作者 Huilin Hou Gang Shao +2 位作者 Yang Wang Wai‐Yeung Wong Weiyou Yang 《Carbon Energy》 SCIE EI CAS CSCD 2024年第4期164-221,共58页
Conversion of solar energy into H_(2) by photoelectrochemical(PEC)water splitting is recognized as an ideal way to address the growing energy crisis and environmental issues.In a typical PEC cell,the construction of p... Conversion of solar energy into H_(2) by photoelectrochemical(PEC)water splitting is recognized as an ideal way to address the growing energy crisis and environmental issues.In a typical PEC cell,the construction of photoanodes is crucial to guarantee the high efficiency and stability of PEC reactions,which fundamentally rely on rationally designed semiconductors(as the active materials)and substrates(as the current collectors).In this review work,we start with a brief introduction of the roles of substrates in the PEC process.Then,we provide a systematic overview of representative strategies for the controlled fabrication of photoanodes on rationally designed substrates,including conductive glass,metal,sapphire,silicon,silicon carbide,and flexible substrates.Finally,some prospects concerning the challenges and research directions in this area are proposed. 展开更多
关键词 hydrogen PHOTOANODE PHOTOELECTROCHEMICAL SUBSTRATES water splitting
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Single-atom Pt on carbon nanotubes for selective electrocatalysis 被引量:2
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作者 Samuel S.Hardisty Xiaoqian Lin +1 位作者 Anthony R.J.Kucernak David Zitoun 《Carbon Energy》 SCIE EI CAS CSCD 2024年第1期63-71,共9页
Utilizing supported single atoms as catalysts presents an opportunity to reduce the usage of critical raw materials such as platinum,which are essential for electrochemical reactions such as hydrogen oxidation reactio... Utilizing supported single atoms as catalysts presents an opportunity to reduce the usage of critical raw materials such as platinum,which are essential for electrochemical reactions such as hydrogen oxidation reaction(HOR).Herein,we describe the synthesis of a Pt single electrocatalyst inside single-walled carbon nanotubes(SWCNTs)via a redox reaction.Characterizations via electron microscopy,X-ray photoelectron microscopy,and X-ray absorption spectroscopy show the single-atom nature of the Pt.The electrochemical behavior of the sample to hydrogen and oxygen was investigated using the advanced floating electrode technique,which minimizes mass transport limitations and gives a thorough insight into the activity of the electrocatalyst.The single-atom samples showed higher HOR activity than state-of-the-art 30%Pt/C while almost no oxygen reduction reaction activity in the proton exchange membrane fuel cell operating range.The selective activity toward HOR arose as the main fingerprint of the catalyst confinement in the SWCNTs. 展开更多
关键词 CONFINEMENT ELECTROCATALYSIS hydrogen PLATINUM single atom catalysts
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Current and further trajectories in designing functional materials for solid oxide electrochemical cells:A review of other reviews 被引量:2
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作者 Stanislav Baratov Elena Filonova +6 位作者 Anastasiya Ivanova Muhammad Bilal Hanif Muneeb Irshad Muhammad Zubair Khan Martin Motola Sajid Rauf Dmitry Medvedev 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第7期302-331,共30页
Complex oxides are an important class of materials with enormous potential for electrochemical appli-cations.Depending on their composition and structure,such complex oxides can exhibit either a single conductivity(ox... Complex oxides are an important class of materials with enormous potential for electrochemical appli-cations.Depending on their composition and structure,such complex oxides can exhibit either a single conductivity(oxygen-ionic or protonic,or n-type,or p-type electronic)or a combination thereof gener-ating distinct dual-conducting or even triple-conducting materials.These properties enable their use as diverse functional materials for solid oxide fuel cells,solid oxide electrolysis cells,permeable membranes,and gas sensors.The literature review shows that the field of solid oxide materials and related electro-chemical cells has a significant level of research engagement,with over 8,000 publications published since 2020.The manual analysis of such a large volume of material is challenging.However,by examining the review articles,it is possible to identify key patterns,recent achievements,prospects,and remaining obstacles.To perform such an analysis,the present article provides,for the first time,a comprehensive summary of previous review publications that have been published since 2020,with a special focus on solid oxide materials and electrochemical systems.Thus,this study provides an important reference for researchers specializing in the fields of solid state ionics,high-temperature electrochemistry,and energyconversiontechnologies. 展开更多
关键词 SOFCS SOECs PCFCS ELECTROCHEMISTRY Energy conversion Hydrogen energy Carbon neutrality
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Integration of morphology and electronic structure modulation on cobalt phosphide nanosheets to boost photocatalytic hydrogen evolution from ammonia borane hydrolysis 被引量:2
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作者 Chao Wan Yu Liang +5 位作者 Liu Zhou Jindou Huang Jiapei Wang Fengqiu Chen Xiaoli Zhan Dang-guo Cheng 《Green Energy & Environment》 SCIE EI CAS CSCD 2024年第2期333-343,共11页
The controllable and safe hydrogen storage technologies are widely recognized as the main bottleneck for the accomplishment of sustainable hydrogen energy.Ammonia borane(AB)has regarded as a competitive candidate for ... The controllable and safe hydrogen storage technologies are widely recognized as the main bottleneck for the accomplishment of sustainable hydrogen energy.Ammonia borane(AB)has regarded as a competitive candidate for chemical hydrogen storage.However,developing efficient yet high-performance catalysts towards hydrogen evolution from AB hydrolysis remains an enormous challenge.Herein,cobalt phosphide nanosheets are synthesized by a facile salt-assisted along with low-temperature phosphidation strategy for simultaneously modulating its morphology and electronic structure,and function as hydrogen evolution photocatalysts.Impressively,the Co_(2)P nanosheets display extraordinary performance with a record high turnover frequency of 44.9 min^(-1),outperforming most of the noble-metal-free catalysts reported to date.This remarkable performance is attributed to its desired nanosheets structure,featuring with high specific surface area,abundant exposed active sites,and short charge diffusion paths.Our findings provide a novel strategy for regulating metal phosphides with desired phase structure and morphology for energy-related applications and beyond. 展开更多
关键词 Ammonia borane Hydrogen generation HYDROLYSIS Cobalt phosphide nanosheets PHOTOCATALYSIS
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Cellular preconditioning and mesenchymal stem cell ferroptosis 被引量:3
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作者 Doaa Hussein Zineldeen Mazhar Mushtaq Khawaja Husnain Haider 《World Journal of Stem Cells》 SCIE 2024年第2期64-69,共6页
In this editorial,we comment on the article published in the recent issue of the World Journal of Stem Cells.They focus on stem cell preconditioning to prevent ferroptosis by modulating the cystathionineγ-lyase/hydro... In this editorial,we comment on the article published in the recent issue of the World Journal of Stem Cells.They focus on stem cell preconditioning to prevent ferroptosis by modulating the cystathionineγ-lyase/hydrogen sulfide(H_(2)S)pathway as a novel approach to treat vascular disorders,particularly pulmonary hypertension.Preconditioned stem cells are gaining popularity in regenerative medicine due to their unique ability to survive by resisting the harsh,unfavorable microenvironment of the injured tissue.They also secrete various paracrine factors against apoptosis,necrosis,and ferroptosis to enhance cell survival.Ferroptosis,a regulated form of cell death characterized by iron accumulation and oxidative stress,has been implicated in various pathologies encompassing dege-nerative disorders to cancer.The lipid peroxidation cascade initiates and sustains ferroptosis,generating many reactive oxygen species that attack and damage multiple cellular structures.Understanding these intertwined mechanisms provi-des significant insights into developing therapeutic modalities for ferroptosis-related diseases.This editorial primarily discusses stem cell preconditioning in modulating ferroptosis,focusing on the cystathionase gamma/H_(2)S ferroptosis pathway.Ferroptosis presents a significant challenge in mesenchymal stem cell(MSC)-based therapies;hence,the emerging role of H_(2)S/cystathionase gamma/H_(2) S signaling in abrogating ferroptosis provides a novel option for therapeutic intervention.Further research into understanding the precise mechanisms of H_(2)S-mediated cytoprotection against ferroptosis is warranted to enhance the thera-peutic potential of MSCs in clinical settings,particularly vascular disorders. 展开更多
关键词 Cell survival Cell therapy Hydrogen sulfide Ferroptosis PRECONDITIONING Stem cells Umbilical cord
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Geochemistry and origins of hydrogen-containing natural gases in deep Songliao Basin,China:Insights from continental scientific drilling 被引量:2
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作者 Shuang-Biao Han Chao-Han Xiang +3 位作者 Xin Du Lin-Feng Xie Jie Huang Cheng-Shan Wang 《Petroleum Science》 SCIE EI CAS CSCD 2024年第2期741-751,共11页
The different reservoirs in deep Songliao Basin have non-homogeneous lithologies and include multiple layers with a high content of hydrogen gas.The gas composition and stable isotope characteristics vary significantl... The different reservoirs in deep Songliao Basin have non-homogeneous lithologies and include multiple layers with a high content of hydrogen gas.The gas composition and stable isotope characteristics vary significantly,but the origin analysis of different gas types has previously been weak.Based on the geochemical parameters of gas samples from different depths and the analysis of geological settings,this research covers the diverse origins of natural gas in different strata.The gas components are mainly methane with a small amount of C_(2+),and non-hydrocarbon gases,including nitrogen(N_(2)),hydrogen(H_(2)),carbon dioxide(CO_(2)),and helium(He).At greater depth,the carbon isotope of methane becomes heavier,and the hydrogen isotope points to a lacustrine sedimentary environment.With increasing depth,the origins of N_(2)and CO_(2)change gradually from a mixture of organic and inorganic to inorganic.The origins of hydrogen gas are complex and include organic sources,water radiolysis,water-rock(Fe^(2+)-containing minerals)reactions,and mantle-derived.The shales of Denglouku and Shahezi Formations,as source rocks,provide the premise for generation and occurrence of organic gas.Furthermore,the deep faults and fluid activities in Basement Formation control the generation and migration of mantle-derived gas.The discovery of a high content of H_(2)in study area not only reveals the organic and inorganic association of natural-gas generation,but also provides a scientific basis for the exploration of deep hydrogen-rich gas. 展开更多
关键词 Gas compositions Stable isotopes Gas origins Hydrogen gas Songliao Basin
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Development of advanced anion exchange membrane from the view of the performance of water electrolysis cell 被引量:2
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作者 Chao Liu Zhen Geng +6 位作者 Xukang Wang Wendong Liu Yuwei Wang Qihan Xia Wenbo Li Liming Jin Cunman Zhang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第3期348-369,I0009,共23页
Green hydrogen produced by water electrolysis combined with renewable energy is a promising alternative to fossil fuels due to its high energy density with zero-carbon emissions.Among water electrolysis technologies,t... Green hydrogen produced by water electrolysis combined with renewable energy is a promising alternative to fossil fuels due to its high energy density with zero-carbon emissions.Among water electrolysis technologies,the anion exchange membrane(AEM) water electrolysis has gained intensive attention and is considered as the next-generation emerging technology due to its potential advantages,such as the use of low-cost non-noble metal catalysts,the relatively mature stack assembly process,etc.However,the AEM water electrolyzer is still in the early development stage of the kW-level stack,which is mainly attributed to severe performance decay caused by the core component,i.e.,AEM.Here,the review comprehensively presents the recent progress of advanced AEM from the view of the performance of water electrolysis cells.Herein,fundamental principles and critical components of AEM water electrolyzers are introduced,and work conditions of AEM water electrolyzers and AEM performance improvement strategies are discussed.The challenges and perspectives are also analyzed. 展开更多
关键词 HYDROGEN Water electrolysis Anion exchange membrane Electrolysis cell
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Machine learning with active pharmaceutical ingredient/polymer interaction mechanism:Prediction for complex phase behaviors of pharmaceuticals and formulations 被引量:2
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作者 Kai Ge Yiping Huang Yuanhui Ji 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第2期263-272,共10页
The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceu... The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical formulations.In this work,a developed machine-learning model efficiently predicts the solubility of APIs in polymers by learning the phase equilibrium principle and using a few molecular descriptors.Under the few-shot learning framework,thermodynamic theory(perturbed-chain statistical associating fluid theory)was used for data augmentation,and computational chemistry was applied for molecular descriptors'screening.The results showed that the developed machine-learning model can predict the API-polymer phase diagram accurately,broaden the solubility data of APIs in polymers,and reproduce the relationship between API solubility and the interaction mechanisms between API and polymer successfully,which provided efficient guidance for the development of pharmaceutical formulations. 展开更多
关键词 Multi-task machine learning Density functional theory Hydrogen bond interaction MISCIBILITY SOLUBILITY
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Dilute Aqueous-Aprotic Electrolyte Towards Robust Zn-Ion Hybrid Supercapacitor with High Operation Voltage and Long Lifespan 被引量:2
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作者 Shuilin Wu Yibing Yang +6 位作者 Mingzi Sun Tian Zhang Shaozhuan Huang Daohong Zhang Bolong Huang Pengfei Wang Wenjun Zhang 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第9期1-12,共12页
With the merits of the high energy density of batteries and power density of supercapacitors,the aqueous Zn-ion hybrid supercapacitors emerge as a promising candidate for applications where both rapid energy delivery ... With the merits of the high energy density of batteries and power density of supercapacitors,the aqueous Zn-ion hybrid supercapacitors emerge as a promising candidate for applications where both rapid energy delivery and moderate energy storage are required.However,the narrow electrochemical window of aqueous electrolytes induces severe side reactions on the Zn metal anode and shortens its lifespan.It also limits the operation voltage and energy density of the Zn-ion hybrid supercapacitors.Using'water in salt'electrolytes can effectively broaden their electrochemical windows,but this is at the expense of high cost,low ionic conductivity,and narrow temperature compatibility,compromising the electrochemical performance of the Zn-ion hybrid supercapacitors.Thus,designing a new electrolyte to balance these factors towards high-performance Zn-ion hybrid supercapacitors is urgent and necessary.We developed a dilute water/acetonitrile electrolyte(0.5 m Zn(CF_(3)SO_(3))_(2)+1 m LiTFSI-H_(2)O/AN)for Zn-ion hybrid supercapacitors,which simultaneously exhibited expanded electrochemical window,decent ionic conductivity,and broad temperature compatibility.In this electrolyte,the hydration shells and hydrogen bonds are significantly modulated by the acetonitrile and TFSI-anions.As a result,a Zn-ion hybrid supercapacitor with such an electrolyte demonstrates a high operating voltage up to 2.2 V and long lifespan beyond 120,000 cycles. 展开更多
关键词 Zn-ion supercapacitors Zn metal anode Electrolyte engineering Hydrogen bonds Solvation structures
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Deformable Catalytic Material Derived from Mechanical Flexibility for Hydrogen Evolution Reaction 被引量:2
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作者 Fengshun Wang Lingbin Xie +7 位作者 Ning Sun Ting Zhi Mengyang Zhang Yang Liu Zhongzhong Luo Lanhua Yi Qiang Zhao Longlu Wang 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第2期287-311,共25页
Deformable catalytic material with excellent flexible structure is a new type of catalyst that has been applied in various chemical reactions,especially electrocatalytic hydrogen evolution reaction(HER).In recent year... Deformable catalytic material with excellent flexible structure is a new type of catalyst that has been applied in various chemical reactions,especially electrocatalytic hydrogen evolution reaction(HER).In recent years,deformable catalysts for HER have made great progress and would become a research hotspot.The catalytic activities of deformable catalysts could be adjustable by the strain engineering and surface reconfiguration.The surface curvature of flexible catalytic materials is closely related to the electrocatalytic HER properties.Here,firstly,we systematically summarized self-adaptive catalytic performance of deformable catalysts and various micro–nanostructures evolution in catalytic HER process.Secondly,a series of strategies to design highly active catalysts based on the mechanical flexibility of lowdimensional nanomaterials were summarized.Last but not least,we presented the challenges and prospects of the study of flexible and deformable micro–nanostructures of electrocatalysts,which would further deepen the understanding of catalytic mechanisms of deformable HER catalyst. 展开更多
关键词 Deformable catalytic material Micro-nanostructures evolution Mechanical flexibility Hydrogen evolution reaction
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