Boron phosphide(BP)has gained significant research attention due to its unique photoelectric and mechanical properties.In this work,we investigated the stability of BP under high pressure using x-ray diffraction and s...Boron phosphide(BP)has gained significant research attention due to its unique photoelectric and mechanical properties.In this work,we investigated the stability of BP under high pressure using x-ray diffraction and scanning electron microscope.The phase diagram of BP was explored in both B-rich and P-rich environments,revealing crucial insight into its behavior at 5.0 GPa.Additionally,we measured the melting curve of BP from 8.0 GPa to 15.0 GPa.Our findings indicate that the stability of BP under high pressure is improved within B-rich and P-rich environments.Furthermore,we report a remarkable observation of melting curve frustration at 10.0 GPa.This study will enhance our understanding of stability of BP under high pressure,shedding light on its potential application in semiconductor,thermal,and light-transmitting devices.展开更多
Objective Cardiac fibroblasts(CFs)proliferation and extracellular matrix deposition are important features of cardiac fibrosis.Various studies have indicated that vitamin D displays an anti-fibrotic property in chroni...Objective Cardiac fibroblasts(CFs)proliferation and extracellular matrix deposition are important features of cardiac fibrosis.Various studies have indicated that vitamin D displays an anti-fibrotic property in chronic heart diseases.This study explored the role of vitamin D in the growth of CFs via an integrin signaling pathway.Methods MTT and 5-ethynyl-2′-deoxyuridine assays were performed to determine cell viability.Western blotting was performed to detect the expression of proliferating cell nuclear antigen(PCNA)and integrin signaling pathway.The fibronectin was observed by ELISA.Immunohistochemical staining was employed to evaluate the expression of integrinβ3.Results The PCNA expression in the CFs was enhanced after isoproterenol(ISO)stimulation accompanied by an elevated expression of integrin beta-3(β3).The blockade of the integrinβ3 with a specific integrinβ3 antibody reduced the PCNA expression induced by the ISO.Decreasing the integrinβ3 by siRNA reduced the ISO-triggered phosphorylation of FAK and Akt.Both the FAK inhibitor and Akt inhibitor suppressed the PCNA expression induced by the ISO in the CFs.Calcitriol(CAL),an active form of vitamin D,attenuated the ISO-induced CFs proliferation by downregulating the integrinβ3 expression,and phosphorylation of FAK and Akt.Moreover,CAL reduced the increased levels of fibronectin and hydroxyproline in the CFs culture medium triggered by the ISO.The administration of calcitriol decreased the integrinβ3 expression in the ISO-induced myocardial injury model.Conclusion These findings revealed a novel role for CAL in suppressing the CFs growth by the downregulation of the integrinβ3/FAK/Akt pathway.展开更多
Climate exerts a dominant control over the distribution of species.Generally,species migrate to higher elevations to track thermal niches,but variations in morphological traits can result in trait-specific responses t...Climate exerts a dominant control over the distribution of species.Generally,species migrate to higher elevations to track thermal niches,but variations in morphological traits can result in trait-specific responses to climate change.Here we attempted to explore how three sympatrically distributed raptor species(the Upland Buzzard Buteo hemilasius,UB;the Common Kestrel,also called Eurasian Kestrel Falco tinnunculus,EK;and the Saker Falcon Falco cherrug,SF)would respond to climate change over time,and whether their responses would bias by different morphology.We tested the alternative hypotheses for Allen’s rule for UB,EK,and SF in Qinghai Province,China,by modeling their current and future habitat suitability and confirming whether a consistent pattern exists between climate-induced range shifts and morphological differences among species.The extent of the projected distribution range within protected areas was also calculated for each species.We identified the future downward elevation shift for all the species,but with the notable northeastward shifting of the suitable climate space for UB and SF.Climate change would induce range contraction in the future,and the most acute influence is always the result of the pessimistic SSP585 scenario.No obvious pattern in climate-induced range shift was found for EK,for whom the morphological traits were significantly smaller all the time.More seriously,the ratios of highly suitable habitats being protected for our three raptor species were almost at a deficient level(below 1%).This study firstly tested the alternative hypothesis of Allen’s rule among raptors in Qinghai Province unprecedently,confirmed the morphological basis for different responses to changing climate across species,and demonstrated the protection deficiency under the current protected area design.We advocate more related studies in the future to verify our findings across more taxa.展开更多
Developing efficient,low-cost non-noble metal-based bifunctional catalysts to achieve excellent hydrogen evolution reaction(HER)and oxygen evolution reaction(OER)kinetics in alkaline media is challenging but very mean...Developing efficient,low-cost non-noble metal-based bifunctional catalysts to achieve excellent hydrogen evolution reaction(HER)and oxygen evolution reaction(OER)kinetics in alkaline media is challenging but very meaningful.However,improving the electronic structure of the catalyst to optimize the adsorption of intermediates and reduce the reaction energy barrier is the key to improve the reaction efficiency.Herein,a V-doped Co_(2)P coupled with high-entropy MXene heterostructure catalyst(V-Co_(2)P@HE)was prepared by a two-step electrodeposition and controlled phosphorization process.The analyses of X-ray absorption spectroscopy,X-ray photoelectron spectroscopy and theoretical calculations jointly show that the introduction of V and the strong electron coupling between the two components optimize the adsorption energy of water molecules and reaction intermediates.Benefiting from the abundant active sites and optimizing intermediate adsorption energy and heterogeneous interface electronic structure,V-Co_(2)P@HE has excellent HER and OER activity and long-term stability under alkaline condition.In particular,when assembled as cathode and anode,the bifunctional V-Co_(2)P@HE catalyst can drive a current density of 10 mA cm^(-2)with only 1.53 V.This work provides new strategies for the application of highentropy MXene and the design of novel non-noble metal-based bifunctional electrolytic water catalysts.展开更多
Internal browning(IB),a major physiological disorder of pineapples,usually happens in postharvest processes,but the underlying mechanism remains elusive.The bHLH transcription factors are involved in regulating variou...Internal browning(IB),a major physiological disorder of pineapples,usually happens in postharvest processes,but the underlying mechanism remains elusive.The bHLH transcription factors are involved in regulating various biological processes,but whether they could regulate tissue browning in fruit during storage remains unknown.Here we showed that the phenolic biosynthesis pathway was activated in pineapples showing IB following 9 days of storage.AcbHLH144 expression was the highest of the 180 transcription factors identified,downregulated in pineapple with IB,and negatively correlated with the major phenolic biosynthetic genes.AcbHLH144 was shown to be localized in the nucleus and its transient overexpression in pineapples and overexpression in Arabidopsis decreased phenolic biosynthesis.The yeast one-hybrid assay and electrophoretic mobility shift assay showed that AcbHLH144 directly bound to the Ac4CL5 promoter and the dual-luciferase reporter assay showed that it inactivated Ac4CL5 transcription.These results strongly suggest AcbHLH144 as a repressor for phenolic biosynthesis.Abscisic acid(ABA)alleviated IB,reduced phenolic accumulation,and downregulated phenolic biosynthetic genes,including Ac4CL5.Transcriptomic analysis showed that AcbHLH144 was the most upregulated of all 39 bHLHs in response to ABA.ABA enhanced AcbHLH144 expression,reduced phenolic contents,and downregulated phenolic biosynthetic genes in pineapples transiently overexpressing AcbHLH144.Moreover,ABA enhanced enzyme activity of GUS driven by the AcbHLH144 promoter.These results showed that AcbHLH144 as a repressor for phenolic biosynthesis could be activated by ABA.Collectively,the work demonstrated that AcbHLH144 negatively regulated phenolic biosynthesis via inactivating Ac4CL5 transcription to modulate pineapple IB.The findings provide novel insight into the role of AcbHLH144 in modulating pineapple IB during postharvest processes.展开更多
Recent studies have mostly focused on engraftment of cells at the lesioned spinal cord,with the expectation that differentiated neurons facilitate recovery.Only a few studies have attempted to use transplanted cells a...Recent studies have mostly focused on engraftment of cells at the lesioned spinal cord,with the expectation that differentiated neurons facilitate recovery.Only a few studies have attempted to use transplanted cells and/or biomaterials as major modulators of the spinal cord injury microenvironment.Here,we aimed to investigate the role of microenvironment modulation by cell graft on functional recovery after spinal cord injury.Induced neural stem cells reprogrammed from human peripheral blood mononuclear cells,and/or thrombin plus fibrinogen,were transplanted into the lesion site of an immunosuppressed rat spinal cord injury model.Basso,Beattie and Bresnahan score,electrophysiological function,and immunofluorescence/histological analyses showed that transplantation facilitates motor and electrophysiological function,reduces lesion volume,and promotes axonal neurofilament expression at the lesion core.Examination of the graft and niche components revealed that although the graft only survived for a relatively short period(up to 15 days),it still had a crucial impact on the microenvironment.Altogether,induced neural stem cells and human fibrin reduced the number of infiltrated immune cells,biased microglia towards a regenerative M2 phenotype,and changed the cytokine expression profile at the lesion site.Graft-induced changes of the microenvironment during the acute and subacute stages might have disrupted the inflammatory cascade chain reactions,which may have exerted a long-term impact on the functional recovery of spinal cord injury rats.展开更多
Hydrogen evolution reaction(HER)has become a key factor affecting the cycling stability of aqueous Zn-ion batteries,while the corresponding fundamental issues involving HER are still unclear.Herein,the reaction mechan...Hydrogen evolution reaction(HER)has become a key factor affecting the cycling stability of aqueous Zn-ion batteries,while the corresponding fundamental issues involving HER are still unclear.Herein,the reaction mechanisms of HER on various crystalline surfaces have been investigated by first-principle calculations based on density functional theory.It is found that the Volmer step is the ratelimiting step of HER on the Zn(002)and(100)surfaces,while,the reaction rates of HER on the Zn(101),(102)and(103)surfaces are determined by the Tafel step.Moreover,the correlation between HER activity and the generalized coordination number(CN)of Zn at the surfaces has been revealed.The relatively weaker HER activity on Zn(002)surface can be attributed to the higher CN of surface Zn atom.The atomically uneven Zn(002)surface shows significantly higher HER activity than the flat Zn(002)surface as the CN of the surface Zn atom is lowered.The CN of surface Zn atom is proposed as a key descriptor of HER activity.Tuning the CN of surface Zn atom would be a vital strategy to inhibit HER on the Zn anode surface based on the presented theoretical studies.Furthermore,this work provides a theoretical basis for the in-depth understanding of HER on the Zn surface.展开更多
Recent advances in deep neural networks have shed new light on physics,engineering,and scientific computing.Reconciling the data-centered viewpoint with physical simulation is one of the research hotspots.The physicsi...Recent advances in deep neural networks have shed new light on physics,engineering,and scientific computing.Reconciling the data-centered viewpoint with physical simulation is one of the research hotspots.The physicsinformedneural network(PINN)is currently the most general framework,which is more popular due to theconvenience of constructing NNs and excellent generalization ability.The automatic differentiation(AD)-basedPINN model is suitable for the homogeneous scientific problem;however,it is unclear how AD can enforce fluxcontinuity across boundaries between cells of different properties where spatial heterogeneity is represented bygrid cells with different physical properties.In this work,we propose a criss-cross physics-informed convolutionalneural network(CC-PINN)learning architecture,aiming to learn the solution of parametric PDEs with spatialheterogeneity of physical properties.To achieve the seamless enforcement of flux continuity and integration ofphysicalmeaning into CNN,a predefined 2D convolutional layer is proposed to accurately express transmissibilitybetween adjacent cells.The efficacy of the proposedmethodwas evaluated through predictions of several petroleumreservoir problems with spatial heterogeneity and compared against state-of-the-art(PINN)through numericalanalysis as a benchmark,which demonstrated the superiority of the proposed method over the PINN.展开更多
Mg-Al alloys have excellent strength and ductility but relatively low thermal conductivity due to Al addition.The accurate prediction of thermal conductivity is a prerequisite for designing Mg-Al alloys with high ther...Mg-Al alloys have excellent strength and ductility but relatively low thermal conductivity due to Al addition.The accurate prediction of thermal conductivity is a prerequisite for designing Mg-Al alloys with high thermal conductivity.Thus,databases for predicting temperature-and composition-dependent thermal conductivities must be established.In this study,Mg-Al-La alloys with different contents of Al2La,Al3La,and Al11La3phases and solid solubility of Al in the α-Mg phase were designed.The influence of the second phase(s) and Al solid solubility on thermal conductivity was investigated.Experimental results revealed a second phase transformation from Al_(2)La to Al_(3)La and further to Al_(11)La_(3)with the increasing Al content at a constant La amount.The degree of the negative effect of the second phase(s) on thermal diffusivity followed the sequence of Al2La>Al3La>Al_(11)La_(3).Compared with the second phase,an increase in the solid solubility of Al in α-Mg remarkably reduced the thermal conductivity.On the basis of the experimental data,a database of the reciprocal thermal diffusivity of the Mg-Al-La system was established by calculation of the phase diagram (CALPHAD)method.With a standard error of±1.2 W/(m·K),the predicted results were in good agreement with the experimental data.The established database can be used to design Mg-Al alloys with high thermal conductivity and provide valuable guidance for expanding their application prospects.展开更多
While TiFe alloy has recently attracted attention as the efficient catalyst to enhance de/hydrogenation rates of Mg/MgH_(2),the difficulty of its activation characteristics has hindered further improvement of reaction...While TiFe alloy has recently attracted attention as the efficient catalyst to enhance de/hydrogenation rates of Mg/MgH_(2),the difficulty of its activation characteristics has hindered further improvement of reaction kinetics.Herein,we report that the TiFe_(0.92)Mn_(0.04)Co_(0.04) catalyst can overcome the abovementioned challenges.The synthesized MgH_(2)-30 wt% TiFe_(0.92)Mn_(0.04)Co_(0.04) can release 4.5 wt%of hydrogen in 16 min at 250℃,three times as fast as MgH_(2).The activation energy of dehydrogenation was as low as 84.6 kJ mol^(-1),which is 46.8%reduced from pure MgH_(2).No clear degradation of reaction rates and hydrogen storage capacity was observed for at least 30 cycles.Structural studies reveal that TiFe_(0.92)Mn_(0.04)Co_(0.04) partially decomposes to in-situ generatedα-Fe particles dispersed on TiFe_(0.92)Mn_(0.04)Co_(0.04).The presence ofα-Fe reduces the formation of an oxide layer on TiFe_(0.92)Mn_(0.04)Co_(0.04),enabling the activation processes.At the same time,the hydrogen incorporation capabilities of TiFe_(0.92)Mn_(0.04)Co_(0.04) can provide more hydrogen diffusion paths,which promote hydrogen dissociation and diffusion.These discoveries demonstrate the advanced nature and importance of combining the in-situ generatedα-Fe with TiFe_(0.92)Mn_(0.04)Co_(0.04).It provides a new strategy for designing highly efficient and stable catalysts for Mg-based hydrogen storage materials.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No.12074273)the Sichuan Science and Technology Program (Grant No.2022NSFSC1810)。
文摘Boron phosphide(BP)has gained significant research attention due to its unique photoelectric and mechanical properties.In this work,we investigated the stability of BP under high pressure using x-ray diffraction and scanning electron microscope.The phase diagram of BP was explored in both B-rich and P-rich environments,revealing crucial insight into its behavior at 5.0 GPa.Additionally,we measured the melting curve of BP from 8.0 GPa to 15.0 GPa.Our findings indicate that the stability of BP under high pressure is improved within B-rich and P-rich environments.Furthermore,we report a remarkable observation of melting curve frustration at 10.0 GPa.This study will enhance our understanding of stability of BP under high pressure,shedding light on its potential application in semiconductor,thermal,and light-transmitting devices.
基金supported by grants from the National Natural Science Foundation of China(No.81441016)and Key R&D Plan in Shaanxi Province of China(No.2020SF-262 and No.2019SF-200).
文摘Objective Cardiac fibroblasts(CFs)proliferation and extracellular matrix deposition are important features of cardiac fibrosis.Various studies have indicated that vitamin D displays an anti-fibrotic property in chronic heart diseases.This study explored the role of vitamin D in the growth of CFs via an integrin signaling pathway.Methods MTT and 5-ethynyl-2′-deoxyuridine assays were performed to determine cell viability.Western blotting was performed to detect the expression of proliferating cell nuclear antigen(PCNA)and integrin signaling pathway.The fibronectin was observed by ELISA.Immunohistochemical staining was employed to evaluate the expression of integrinβ3.Results The PCNA expression in the CFs was enhanced after isoproterenol(ISO)stimulation accompanied by an elevated expression of integrin beta-3(β3).The blockade of the integrinβ3 with a specific integrinβ3 antibody reduced the PCNA expression induced by the ISO.Decreasing the integrinβ3 by siRNA reduced the ISO-triggered phosphorylation of FAK and Akt.Both the FAK inhibitor and Akt inhibitor suppressed the PCNA expression induced by the ISO in the CFs.Calcitriol(CAL),an active form of vitamin D,attenuated the ISO-induced CFs proliferation by downregulating the integrinβ3 expression,and phosphorylation of FAK and Akt.Moreover,CAL reduced the increased levels of fibronectin and hydroxyproline in the CFs culture medium triggered by the ISO.The administration of calcitriol decreased the integrinβ3 expression in the ISO-induced myocardial injury model.Conclusion These findings revealed a novel role for CAL in suppressing the CFs growth by the downregulation of the integrinβ3/FAK/Akt pathway.
基金financial support and the invaluable field assistance from the Forestry and Grassland Bureau of local counties in Qinghai ProvinceNational Natural Science Foundation of China(Grant No.32101237 and Grant No.41871294)Tibet Major Science and Technology Project(Grant No.XZ201901-GA-06)supported this work。
文摘Climate exerts a dominant control over the distribution of species.Generally,species migrate to higher elevations to track thermal niches,but variations in morphological traits can result in trait-specific responses to climate change.Here we attempted to explore how three sympatrically distributed raptor species(the Upland Buzzard Buteo hemilasius,UB;the Common Kestrel,also called Eurasian Kestrel Falco tinnunculus,EK;and the Saker Falcon Falco cherrug,SF)would respond to climate change over time,and whether their responses would bias by different morphology.We tested the alternative hypotheses for Allen’s rule for UB,EK,and SF in Qinghai Province,China,by modeling their current and future habitat suitability and confirming whether a consistent pattern exists between climate-induced range shifts and morphological differences among species.The extent of the projected distribution range within protected areas was also calculated for each species.We identified the future downward elevation shift for all the species,but with the notable northeastward shifting of the suitable climate space for UB and SF.Climate change would induce range contraction in the future,and the most acute influence is always the result of the pessimistic SSP585 scenario.No obvious pattern in climate-induced range shift was found for EK,for whom the morphological traits were significantly smaller all the time.More seriously,the ratios of highly suitable habitats being protected for our three raptor species were almost at a deficient level(below 1%).This study firstly tested the alternative hypothesis of Allen’s rule among raptors in Qinghai Province unprecedently,confirmed the morphological basis for different responses to changing climate across species,and demonstrated the protection deficiency under the current protected area design.We advocate more related studies in the future to verify our findings across more taxa.
基金the financial supports from the National Natural Science Foundation of China(52222408)。
文摘Developing efficient,low-cost non-noble metal-based bifunctional catalysts to achieve excellent hydrogen evolution reaction(HER)and oxygen evolution reaction(OER)kinetics in alkaline media is challenging but very meaningful.However,improving the electronic structure of the catalyst to optimize the adsorption of intermediates and reduce the reaction energy barrier is the key to improve the reaction efficiency.Herein,a V-doped Co_(2)P coupled with high-entropy MXene heterostructure catalyst(V-Co_(2)P@HE)was prepared by a two-step electrodeposition and controlled phosphorization process.The analyses of X-ray absorption spectroscopy,X-ray photoelectron spectroscopy and theoretical calculations jointly show that the introduction of V and the strong electron coupling between the two components optimize the adsorption energy of water molecules and reaction intermediates.Benefiting from the abundant active sites and optimizing intermediate adsorption energy and heterogeneous interface electronic structure,V-Co_(2)P@HE has excellent HER and OER activity and long-term stability under alkaline condition.In particular,when assembled as cathode and anode,the bifunctional V-Co_(2)P@HE catalyst can drive a current density of 10 mA cm^(-2)with only 1.53 V.This work provides new strategies for the application of highentropy MXene and the design of novel non-noble metal-based bifunctional electrolytic water catalysts.
基金This research was supported by the Guangdong Province Science and Technology Plan Project(2016A020210077)the National Key R&D Program of China(2020YFD1000600)。
文摘Internal browning(IB),a major physiological disorder of pineapples,usually happens in postharvest processes,but the underlying mechanism remains elusive.The bHLH transcription factors are involved in regulating various biological processes,but whether they could regulate tissue browning in fruit during storage remains unknown.Here we showed that the phenolic biosynthesis pathway was activated in pineapples showing IB following 9 days of storage.AcbHLH144 expression was the highest of the 180 transcription factors identified,downregulated in pineapple with IB,and negatively correlated with the major phenolic biosynthetic genes.AcbHLH144 was shown to be localized in the nucleus and its transient overexpression in pineapples and overexpression in Arabidopsis decreased phenolic biosynthesis.The yeast one-hybrid assay and electrophoretic mobility shift assay showed that AcbHLH144 directly bound to the Ac4CL5 promoter and the dual-luciferase reporter assay showed that it inactivated Ac4CL5 transcription.These results strongly suggest AcbHLH144 as a repressor for phenolic biosynthesis.Abscisic acid(ABA)alleviated IB,reduced phenolic accumulation,and downregulated phenolic biosynthetic genes,including Ac4CL5.Transcriptomic analysis showed that AcbHLH144 was the most upregulated of all 39 bHLHs in response to ABA.ABA enhanced AcbHLH144 expression,reduced phenolic contents,and downregulated phenolic biosynthetic genes in pineapples transiently overexpressing AcbHLH144.Moreover,ABA enhanced enzyme activity of GUS driven by the AcbHLH144 promoter.These results showed that AcbHLH144 as a repressor for phenolic biosynthesis could be activated by ABA.Collectively,the work demonstrated that AcbHLH144 negatively regulated phenolic biosynthesis via inactivating Ac4CL5 transcription to modulate pineapple IB.The findings provide novel insight into the role of AcbHLH144 in modulating pineapple IB during postharvest processes.
基金Financial supports from the National Key Research and Development Program of China (No. 2018YFE0110200)the Key Research and Development Program of Hunan Province, China (No. 2020SK2125)。
基金supported by the Stem Cell and Translation National Key Project,No.2016YFA0101403(to ZC)the National Natural Science Foundation of China,Nos.82171250 and 81973351(to ZC)+6 种基金the Natural Science Foundation of Beijing,No.5142005(to ZC)Beijing Talents Foundation,No.2017000021223TD03(to ZC)Support Project of High-level Teachers in Beijing Municipal Universities in the Period of 13th Five-year Plan,No.CIT&TCD20180333(to ZC)Beijing Municipal Health Commission Fund,No.PXM2020_026283_000005(to ZC)Beijing One Hundred,Thousand,and Ten Thousand Talents Fund,No.2018A03(to ZC)the Royal Society-Newton Advanced Fellowship,No.NA150482(to ZC)the National Natural Science Foundation of China for Young Scientists,No.31900740(to SL)。
文摘Recent studies have mostly focused on engraftment of cells at the lesioned spinal cord,with the expectation that differentiated neurons facilitate recovery.Only a few studies have attempted to use transplanted cells and/or biomaterials as major modulators of the spinal cord injury microenvironment.Here,we aimed to investigate the role of microenvironment modulation by cell graft on functional recovery after spinal cord injury.Induced neural stem cells reprogrammed from human peripheral blood mononuclear cells,and/or thrombin plus fibrinogen,were transplanted into the lesion site of an immunosuppressed rat spinal cord injury model.Basso,Beattie and Bresnahan score,electrophysiological function,and immunofluorescence/histological analyses showed that transplantation facilitates motor and electrophysiological function,reduces lesion volume,and promotes axonal neurofilament expression at the lesion core.Examination of the graft and niche components revealed that although the graft only survived for a relatively short period(up to 15 days),it still had a crucial impact on the microenvironment.Altogether,induced neural stem cells and human fibrin reduced the number of infiltrated immune cells,biased microglia towards a regenerative M2 phenotype,and changed the cytokine expression profile at the lesion site.Graft-induced changes of the microenvironment during the acute and subacute stages might have disrupted the inflammatory cascade chain reactions,which may have exerted a long-term impact on the functional recovery of spinal cord injury rats.
基金This work was financially supported by the National Natural Science Foundation of China(22075171)Natural Science Foundation of Shanghai(23ZR1423400)The firstprinciples calculations were supported by the High Performance Computing Center of Shanghai University.
文摘Hydrogen evolution reaction(HER)has become a key factor affecting the cycling stability of aqueous Zn-ion batteries,while the corresponding fundamental issues involving HER are still unclear.Herein,the reaction mechanisms of HER on various crystalline surfaces have been investigated by first-principle calculations based on density functional theory.It is found that the Volmer step is the ratelimiting step of HER on the Zn(002)and(100)surfaces,while,the reaction rates of HER on the Zn(101),(102)and(103)surfaces are determined by the Tafel step.Moreover,the correlation between HER activity and the generalized coordination number(CN)of Zn at the surfaces has been revealed.The relatively weaker HER activity on Zn(002)surface can be attributed to the higher CN of surface Zn atom.The atomically uneven Zn(002)surface shows significantly higher HER activity than the flat Zn(002)surface as the CN of the surface Zn atom is lowered.The CN of surface Zn atom is proposed as a key descriptor of HER activity.Tuning the CN of surface Zn atom would be a vital strategy to inhibit HER on the Zn anode surface based on the presented theoretical studies.Furthermore,this work provides a theoretical basis for the in-depth understanding of HER on the Zn surface.
基金the National Natural Science Foundation of China(No.52274048)Beijing Natural Science Foundation(No.3222037)+1 种基金the CNPC 14th Five-Year Perspective Fundamental Research Project(No.2021DJ2104)the Science Foundation of China University of Petroleum,Beijing(No.2462021YXZZ010).
文摘Recent advances in deep neural networks have shed new light on physics,engineering,and scientific computing.Reconciling the data-centered viewpoint with physical simulation is one of the research hotspots.The physicsinformedneural network(PINN)is currently the most general framework,which is more popular due to theconvenience of constructing NNs and excellent generalization ability.The automatic differentiation(AD)-basedPINN model is suitable for the homogeneous scientific problem;however,it is unclear how AD can enforce fluxcontinuity across boundaries between cells of different properties where spatial heterogeneity is represented bygrid cells with different physical properties.In this work,we propose a criss-cross physics-informed convolutionalneural network(CC-PINN)learning architecture,aiming to learn the solution of parametric PDEs with spatialheterogeneity of physical properties.To achieve the seamless enforcement of flux continuity and integration ofphysicalmeaning into CNN,a predefined 2D convolutional layer is proposed to accurately express transmissibilitybetween adjacent cells.The efficacy of the proposedmethodwas evaluated through predictions of several petroleumreservoir problems with spatial heterogeneity and compared against state-of-the-art(PINN)through numericalanalysis as a benchmark,which demonstrated the superiority of the proposed method over the PINN.
基金financially supported by the National Key Research and Development Program of China (No.2021YFB3701001)the National Natural Science Foundation of China (No.U2102212)+1 种基金the Shanghai Rising-Star Program (No.21QA1403200)the Shanghai Engineering Research Center for Metal Parts Green Remanufacture (No.19DZ2252900) from Shanghai Engineering Research Center Construction Project。
文摘Mg-Al alloys have excellent strength and ductility but relatively low thermal conductivity due to Al addition.The accurate prediction of thermal conductivity is a prerequisite for designing Mg-Al alloys with high thermal conductivity.Thus,databases for predicting temperature-and composition-dependent thermal conductivities must be established.In this study,Mg-Al-La alloys with different contents of Al2La,Al3La,and Al11La3phases and solid solubility of Al in the α-Mg phase were designed.The influence of the second phase(s) and Al solid solubility on thermal conductivity was investigated.Experimental results revealed a second phase transformation from Al_(2)La to Al_(3)La and further to Al_(11)La_(3)with the increasing Al content at a constant La amount.The degree of the negative effect of the second phase(s) on thermal diffusivity followed the sequence of Al2La>Al3La>Al_(11)La_(3).Compared with the second phase,an increase in the solid solubility of Al in α-Mg remarkably reduced the thermal conductivity.On the basis of the experimental data,a database of the reciprocal thermal diffusivity of the Mg-Al-La system was established by calculation of the phase diagram (CALPHAD)method.With a standard error of±1.2 W/(m·K),the predicted results were in good agreement with the experimental data.The established database can be used to design Mg-Al alloys with high thermal conductivity and provide valuable guidance for expanding their application prospects.
基金supported by The National Key Research and Development Program of China(2023YFB3809100)the National Natural Science Foundation of China(U23A200722)the Fundamental Research Funds for the Central Universities(2023CDJXY-016).
文摘While TiFe alloy has recently attracted attention as the efficient catalyst to enhance de/hydrogenation rates of Mg/MgH_(2),the difficulty of its activation characteristics has hindered further improvement of reaction kinetics.Herein,we report that the TiFe_(0.92)Mn_(0.04)Co_(0.04) catalyst can overcome the abovementioned challenges.The synthesized MgH_(2)-30 wt% TiFe_(0.92)Mn_(0.04)Co_(0.04) can release 4.5 wt%of hydrogen in 16 min at 250℃,three times as fast as MgH_(2).The activation energy of dehydrogenation was as low as 84.6 kJ mol^(-1),which is 46.8%reduced from pure MgH_(2).No clear degradation of reaction rates and hydrogen storage capacity was observed for at least 30 cycles.Structural studies reveal that TiFe_(0.92)Mn_(0.04)Co_(0.04) partially decomposes to in-situ generatedα-Fe particles dispersed on TiFe_(0.92)Mn_(0.04)Co_(0.04).The presence ofα-Fe reduces the formation of an oxide layer on TiFe_(0.92)Mn_(0.04)Co_(0.04),enabling the activation processes.At the same time,the hydrogen incorporation capabilities of TiFe_(0.92)Mn_(0.04)Co_(0.04) can provide more hydrogen diffusion paths,which promote hydrogen dissociation and diffusion.These discoveries demonstrate the advanced nature and importance of combining the in-situ generatedα-Fe with TiFe_(0.92)Mn_(0.04)Co_(0.04).It provides a new strategy for designing highly efficient and stable catalysts for Mg-based hydrogen storage materials.
