The dynamic adsorption of possible intermediates on single-atom catalysts(SACs)under working condition plays a key role in the electrocatalytic performance by the oxygen evolution reaction(OER),and therefore the perfo...The dynamic adsorption of possible intermediates on single-atom catalysts(SACs)under working condition plays a key role in the electrocatalytic performance by the oxygen evolution reaction(OER),and therefore the performance of the dynamic adsorption should be fully considered in the theoretical screening of potential SACs.Based on density functional theory calculations,the OER performance of 27 types of C_(2)N-supported single transition metal atoms(TM@C_(2)N)is systematically investigated without and with considering the dynamic adsorption of possible intermediates.Without considering dynamic adsorption,only Rh@C_(2)N and Ni@C_(2)N are screened out as good catalysts.However,by further considering the dynamic adsorption configurations of possible intermediates,more promising TM@C_(2)N SACs including Fe(Co,Ni,Ru,Rh,Ir)@C_(2)N toward the OER are screened out.The presence of the intermediates(*HO,*O)on SACs could shift their d band center toward lower energy level,which makes the interaction between the adsorbate and SACs moderate and thus enhances their OER performance.The present work is instructive for further screening and designing of efficient single-atom catalysts for the oxygen evolution reaction.展开更多
Developing highly active alloy catalysts that surpass the performance of platinum group metals in the oxygen reduction reaction(ORR)is critical in electrocatalysis.Gold-based single-atom alloy(AuSAA)clusters are gaini...Developing highly active alloy catalysts that surpass the performance of platinum group metals in the oxygen reduction reaction(ORR)is critical in electrocatalysis.Gold-based single-atom alloy(AuSAA)clusters are gaining recognition as promising alternatives due to their potential for high activity.However,enhancing its activity of AuSAA clusters remains challenging due to limited insights into its actual active site in alkaline environments.Herein,we studied a variety of Au_(54)M_(1) SAA cluster catalysts and revealed the operando formed MO_(x)(OH)_(y) complex acts as the crucial active site for catalyzing the ORR under the basic solution condition.The observed volcano plot indicates that Au_(54)Co_(1),Au_(54)M_(1),and Au_(54)Ru_(1) clusters can be the optimal Au_(54)M_(1) SAA cluster catalysts for the ORR.Our findings offer new insights into the actual active sites of AuSAA cluster catalysts,which will inform rational catalyst design in experimental settings.展开更多
The polarization switching plays a crucial role in controlling the final products in the catalytic pro-cess.The effect of polarization orientation on nitrogen reduction was investigated by anchoring transition metal a...The polarization switching plays a crucial role in controlling the final products in the catalytic pro-cess.The effect of polarization orientation on nitrogen reduction was investigated by anchoring transition metal atoms to form active centers on ferroelectric material In_(2)Se_(3).During the polariza-tion switching process,the difference in surface electrostatic potential leads to a redistribution of electronic states.This affects the interaction strength between the adsorbed small molecules and the catalyst substrate,thereby altering the reaction barrier.In addition,the surface states must be considered to prevent the adsorption of other small molecules(such as *O,*OH,and *H).Further-more,the V@↓-In_(2)Se_(3) possesses excellent catalytic properties,high electrochemical and thermody-namic stability,which facilitates the catalytic process.Machine learning also helps us further ex-plore the underlying mechanisms.The systematic investigation provides novel insights into the design and application of two-dimensional switchable ferroelectric catalysts for various chemical processes.展开更多
A medium wave(MW)640×512(25μm)Mercury Cadmium Telluride(HgCdTe)polarimetric focal plane array(FPA)was demonstrated.The micro-polarizer array(MPA)has been carefully designed in terms of line grating structure opt...A medium wave(MW)640×512(25μm)Mercury Cadmium Telluride(HgCdTe)polarimetric focal plane array(FPA)was demonstrated.The micro-polarizer array(MPA)has been carefully designed in terms of line grating structure optimization and crosstalk suppression.A monolithic fabrication process with low damage was explored,which was verified to be compatible well with HgCdTe devices.After monolithic integration of MPA,NETD<9.5 mK was still maintained.Furthermore,to figure out the underlying mechanism that dominat⁃ed the extinction ratio(ER),specialized MPA layouts were designed,and the crosstalk was experimentally vali⁃dated as the major source that impacted ER.By expanding opaque regions at pixel edges to 4μm,crosstalk rates from adjacent pixels could be effectively reduced to approximately 2%,and promising ERs ranging from 17.32 to 27.41 were implemented.展开更多
The genetic diversity and population structure of the Dybowski＇s frog（Rana dybowskii） were investigated by using 11 polymorphic microsatellite loci.Total 75 individuals were sampled from six populations in Lesser K...The genetic diversity and population structure of the Dybowski＇s frog（Rana dybowskii） were investigated by using 11 polymorphic microsatellite loci.Total 75 individuals were sampled from six populations in Lesser Khingan Mountains and Changbai Mountains,China.Results showed that allele number of the 11 microsatellite loci was in the range of 2-10 in all populations,with the mean of 5.6.The average expected heterozygosity（HE） was 0.572,indicating a moderate polymorphism.The results of genetic differentiation coefficient（FST） showed that population genetic differentiation was significant between Changbai and Lesser Khingan Mountains（p〈0.001）.This result was verified further by Nei＇s genetic distance（DA） based on UPGMA phy-logenetic trees and by AMOVA analysis.In conclusion,the populations distributed in Lesser Khingan Mountains and Changbai Mountain are proposed to be two distinct management units（MUs） for their protection and management.展开更多
The most popular hardware used for parallel depth migration is the PC-Cluster but its application is limited due to large space occupation and high power consumption. In this paper, we introduce a new hardware archite...The most popular hardware used for parallel depth migration is the PC-Cluster but its application is limited due to large space occupation and high power consumption. In this paper, we introduce a new hardware architecture, based on which the finite difference （FD） wavefield-continuation depth migration can be conducted using the Graphics Processing Unit （GPU） as a CPU coprocessor. We demonstrate the program module and three key optimization steps for implementing FD depth migration： memory, thread structure, and instruction optimizations and consider evaluation methods for the amount of optimization. 2D and 3D models are used to test depth migration on the GPU. The tested results show that the depth migration computational efficiency greatly increased using the general-purpose GPU, increasing by at least 25 times compared to the AMD 2.5 GHz CPU.展开更多
Based on the high-purity single-crystal tungsten nanowire firstly prepared by the metal-catalyzed vapor-phase reaction method, molecular dynamics method was used to calculate tensile stress-strain curves and simulate ...Based on the high-purity single-crystal tungsten nanowire firstly prepared by the metal-catalyzed vapor-phase reaction method, molecular dynamics method was used to calculate tensile stress-strain curves and simulate microscopic deformation structures of the single-crystal tungsten nanowires with different crystal orientations of 〈100〉, 〈110〉and 〈111〉, in order to reveal the effect of crystal orientation on their tensile mechanical properties and failure mechanisms. Research results show that all of the stress-strain curves are classified into four stages： elastic stage, damage stage, yielding stage and failure stage, where 〈100〉orientation has a special hardening stage after yielding and two descending stages. The crystal orientation has little effect on elastic modulus but great effect on tensile strength, yielding strength and ductility, depending on different atomic surface energies and principal sliding planes. The calculated values of elastic modulus are in good agreement with the tested values of elastic modulus.展开更多
presented The conceptions of abstract default reasoning frameworks （ADRFs） and D-consequence relations are Based on representation properties of D-consequence relations, it proves that any cumulative nonmonotonic co...presented The conceptions of abstract default reasoning frameworks （ADRFs） and D-consequence relations are Based on representation properties of D-consequence relations, it proves that any cumulative nonmonotonic consequence relation with the connective-free form can be represented by ADRFs.展开更多
The previous report （XI） gave the electrochemical-potential theory of the Bipolar Field-Effect Transistors. This report （XII） gives the drift-diffusion theory. Both treat 1-gate and 2-gate, pure-base and impure-ba...The previous report （XI） gave the electrochemical-potential theory of the Bipolar Field-Effect Transistors. This report （XII） gives the drift-diffusion theory. Both treat 1-gate and 2-gate, pure-base and impure-base, and thin and thick base. Both utilize the surface and bulk potentials as the parametric variables to couple the voltage and current equations. In the present drift-diffusion theory, the very many current terms are identified by their mobility multiplier for the components of drift current,and the diffusivity multiplier for the components of the diffusion current. Complete analytical driftdiffusion equations are presented to give the DC current-voltage characteristics of four common MOS transistor structures. The drift current consists of four terms： 1-D （One-Dimensional） bulk charge drift term, 1-D carrier space-charge drift term,l-D Ex^2 （transverse electric field） drift term,2-D drift term. The diffusion current consists of three terms： 1-D bulk charge diffusion term,l-D carrier space-charge diffusion term,and 2-D diffusion term. The 1-D Ex^2 drift term was missed by all the existing transistor theories, and contributes significantly, as much as 25 % of the total current when the base layer is nearly pure. The 2-D terms come from longitudinal gradient of the longitudinal electric field,which scales as the square of the Debye to Channel length ratio, at 25nm channel length with nearly pure base, （LD/L）^2 = 10^6 but with impurity concentration of 10^18cm^-3 , （LD/L）^2 = 10^-2 .展开更多
A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in ternary and binary strong electrolyte aqueous solution was developed based on the ion and molecule coexi...A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in ternary and binary strong electrolyte aqueous solution was developed based on the ion and molecule coexistence theory and verified in four kinds of binary aqueous solutions and two kinds of ternary aqueous solutions. The calculated mass action concentrations of structural units or ion couples in four binary aqueous solutions and two ternary solutions at 298.15 K have good agreement with the reported activity data from literatures after shifting the standard state and concentration unit. Therefore, the calculated mass action concentrations of structural units or ion couples from the developed universal thermodynamic model for ternary and binary aqueous solutions can be applied to predict reaction ability of components in ternary and binary strong electrolyte aqueous solutions. It is also proved that the assumptions applied in the developed thermodynamic model are correct and reasonable, i.e., strong electrolyte aqueous solution is composed of cations and anions as simple ions, H2O as simple molecule and other hydrous salt compounds as complex molecules. The calculated mass action concentrations of structural units or ion couples in ternary and binary strong electrolyte aqueous solutions strictly follow the mass action law.展开更多
To solve the query processing correctness problem for semantic-based relational data integration,the semantics of SAPRQL（simple protocol and RDF query language） queries is defined.In the course of query rewriting,al...To solve the query processing correctness problem for semantic-based relational data integration,the semantics of SAPRQL（simple protocol and RDF query language） queries is defined.In the course of query rewriting,all relative tables are found and decomposed into minimal connectable units.Minimal connectable units are joined according to semantic queries to produce the semantically correct query plans.Algorithms for query rewriting and transforming are presented.Computational complexity of the algorithms is discussed.Under the worst case,the query decomposing algorithm can be finished in O（n2） time and the query rewriting algorithm requires O（nm） time.And the performance of the algorithms is verified by experiments,and experimental results show that when the length of query is less than 8,the query processing algorithms can provide satisfactory performance.展开更多
基金This work is supported by the National Key Research and Development Program(No.2018YFA0208600)the National Natural Science Foundation of Chi-na(No.U19A2015,No.22102167)+2 种基金CAS Project for Young Scientists in Basic Research(YSBR-051)Wenhua Zhang is supported by USTC Tang Scholarship and State Scholarship Fund(202206345005)The calculations were performed at the Super-computing Center of University of Science and Technology of China(USTCSCC).
文摘The dynamic adsorption of possible intermediates on single-atom catalysts(SACs)under working condition plays a key role in the electrocatalytic performance by the oxygen evolution reaction(OER),and therefore the performance of the dynamic adsorption should be fully considered in the theoretical screening of potential SACs.Based on density functional theory calculations,the OER performance of 27 types of C_(2)N-supported single transition metal atoms(TM@C_(2)N)is systematically investigated without and with considering the dynamic adsorption of possible intermediates.Without considering dynamic adsorption,only Rh@C_(2)N and Ni@C_(2)N are screened out as good catalysts.However,by further considering the dynamic adsorption configurations of possible intermediates,more promising TM@C_(2)N SACs including Fe(Co,Ni,Ru,Rh,Ir)@C_(2)N toward the OER are screened out.The presence of the intermediates(*HO,*O)on SACs could shift their d band center toward lower energy level,which makes the interaction between the adsorbate and SACs moderate and thus enhances their OER performance.The present work is instructive for further screening and designing of efficient single-atom catalysts for the oxygen evolution reaction.
文摘Developing highly active alloy catalysts that surpass the performance of platinum group metals in the oxygen reduction reaction(ORR)is critical in electrocatalysis.Gold-based single-atom alloy(AuSAA)clusters are gaining recognition as promising alternatives due to their potential for high activity.However,enhancing its activity of AuSAA clusters remains challenging due to limited insights into its actual active site in alkaline environments.Herein,we studied a variety of Au_(54)M_(1) SAA cluster catalysts and revealed the operando formed MO_(x)(OH)_(y) complex acts as the crucial active site for catalyzing the ORR under the basic solution condition.The observed volcano plot indicates that Au_(54)Co_(1),Au_(54)M_(1),and Au_(54)Ru_(1) clusters can be the optimal Au_(54)M_(1) SAA cluster catalysts for the ORR.Our findings offer new insights into the actual active sites of AuSAA cluster catalysts,which will inform rational catalyst design in experimental settings.
文摘The polarization switching plays a crucial role in controlling the final products in the catalytic pro-cess.The effect of polarization orientation on nitrogen reduction was investigated by anchoring transition metal atoms to form active centers on ferroelectric material In_(2)Se_(3).During the polariza-tion switching process,the difference in surface electrostatic potential leads to a redistribution of electronic states.This affects the interaction strength between the adsorbed small molecules and the catalyst substrate,thereby altering the reaction barrier.In addition,the surface states must be considered to prevent the adsorption of other small molecules(such as *O,*OH,and *H).Further-more,the V@↓-In_(2)Se_(3) possesses excellent catalytic properties,high electrochemical and thermody-namic stability,which facilitates the catalytic process.Machine learning also helps us further ex-plore the underlying mechanisms.The systematic investigation provides novel insights into the design and application of two-dimensional switchable ferroelectric catalysts for various chemical processes.
基金Supported by the self-funded project of Kunming Institute of Physics。
文摘A medium wave(MW)640×512(25μm)Mercury Cadmium Telluride(HgCdTe)polarimetric focal plane array(FPA)was demonstrated.The micro-polarizer array(MPA)has been carefully designed in terms of line grating structure optimization and crosstalk suppression.A monolithic fabrication process with low damage was explored,which was verified to be compatible well with HgCdTe devices.After monolithic integration of MPA,NETD<9.5 mK was still maintained.Furthermore,to figure out the underlying mechanism that dominat⁃ed the extinction ratio(ER),specialized MPA layouts were designed,and the crosstalk was experimentally vali⁃dated as the major source that impacted ER.By expanding opaque regions at pixel edges to 4μm,crosstalk rates from adjacent pixels could be effectively reduced to approximately 2%,and promising ERs ranging from 17.32 to 27.41 were implemented.
文摘The genetic diversity and population structure of the Dybowski＇s frog（Rana dybowskii） were investigated by using 11 polymorphic microsatellite loci.Total 75 individuals were sampled from six populations in Lesser Khingan Mountains and Changbai Mountains,China.Results showed that allele number of the 11 microsatellite loci was in the range of 2-10 in all populations,with the mean of 5.6.The average expected heterozygosity（HE） was 0.572,indicating a moderate polymorphism.The results of genetic differentiation coefficient（FST） showed that population genetic differentiation was significant between Changbai and Lesser Khingan Mountains（p〈0.001）.This result was verified further by Nei＇s genetic distance（DA） based on UPGMA phy-logenetic trees and by AMOVA analysis.In conclusion,the populations distributed in Lesser Khingan Mountains and Changbai Mountain are proposed to be two distinct management units（MUs） for their protection and management.
基金supported by the National Natural Science Foundation of China (Nos. 41104083 and 40804024) Fundamental Research Funds for the Central Universities (No, 2011YYL022)
文摘The most popular hardware used for parallel depth migration is the PC-Cluster but its application is limited due to large space occupation and high power consumption. In this paper, we introduce a new hardware architecture, based on which the finite difference （FD） wavefield-continuation depth migration can be conducted using the Graphics Processing Unit （GPU） as a CPU coprocessor. We demonstrate the program module and three key optimization steps for implementing FD depth migration： memory, thread structure, and instruction optimizations and consider evaluation methods for the amount of optimization. 2D and 3D models are used to test depth migration on the GPU. The tested results show that the depth migration computational efficiency greatly increased using the general-purpose GPU, increasing by at least 25 times compared to the AMD 2.5 GHz CPU.
基金Projects(50374082,5071112018)supported by the National Natural Science Foundation of China
文摘Based on the high-purity single-crystal tungsten nanowire firstly prepared by the metal-catalyzed vapor-phase reaction method, molecular dynamics method was used to calculate tensile stress-strain curves and simulate microscopic deformation structures of the single-crystal tungsten nanowires with different crystal orientations of 〈100〉, 〈110〉and 〈111〉, in order to reveal the effect of crystal orientation on their tensile mechanical properties and failure mechanisms. Research results show that all of the stress-strain curves are classified into four stages： elastic stage, damage stage, yielding stage and failure stage, where 〈100〉orientation has a special hardening stage after yielding and two descending stages. The crystal orientation has little effect on elastic modulus but great effect on tensile strength, yielding strength and ductility, depending on different atomic surface energies and principal sliding planes. The calculated values of elastic modulus are in good agreement with the tested values of elastic modulus.
文摘presented The conceptions of abstract default reasoning frameworks （ADRFs） and D-consequence relations are Based on representation properties of D-consequence relations, it proves that any cumulative nonmonotonic consequence relation with the connective-free form can be represented by ADRFs.
文摘The previous report （XI） gave the electrochemical-potential theory of the Bipolar Field-Effect Transistors. This report （XII） gives the drift-diffusion theory. Both treat 1-gate and 2-gate, pure-base and impure-base, and thin and thick base. Both utilize the surface and bulk potentials as the parametric variables to couple the voltage and current equations. In the present drift-diffusion theory, the very many current terms are identified by their mobility multiplier for the components of drift current,and the diffusivity multiplier for the components of the diffusion current. Complete analytical driftdiffusion equations are presented to give the DC current-voltage characteristics of four common MOS transistor structures. The drift current consists of four terms： 1-D （One-Dimensional） bulk charge drift term, 1-D carrier space-charge drift term,l-D Ex^2 （transverse electric field） drift term,2-D drift term. The diffusion current consists of three terms： 1-D bulk charge diffusion term,l-D carrier space-charge diffusion term,and 2-D diffusion term. The 1-D Ex^2 drift term was missed by all the existing transistor theories, and contributes significantly, as much as 25 % of the total current when the base layer is nearly pure. The 2-D terms come from longitudinal gradient of the longitudinal electric field,which scales as the square of the Debye to Channel length ratio, at 25nm channel length with nearly pure base, （LD/L）^2 = 10^6 but with impurity concentration of 10^18cm^-3 , （LD/L）^2 = 10^-2 .
基金Project supported by Publication Foundation of National Science and Technology Academic Books of China
文摘A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in ternary and binary strong electrolyte aqueous solution was developed based on the ion and molecule coexistence theory and verified in four kinds of binary aqueous solutions and two kinds of ternary aqueous solutions. The calculated mass action concentrations of structural units or ion couples in four binary aqueous solutions and two ternary solutions at 298.15 K have good agreement with the reported activity data from literatures after shifting the standard state and concentration unit. Therefore, the calculated mass action concentrations of structural units or ion couples from the developed universal thermodynamic model for ternary and binary aqueous solutions can be applied to predict reaction ability of components in ternary and binary strong electrolyte aqueous solutions. It is also proved that the assumptions applied in the developed thermodynamic model are correct and reasonable, i.e., strong electrolyte aqueous solution is composed of cations and anions as simple ions, H2O as simple molecule and other hydrous salt compounds as complex molecules. The calculated mass action concentrations of structural units or ion couples in ternary and binary strong electrolyte aqueous solutions strictly follow the mass action law.
基金Weaponry Equipment Pre-Research Foundation of PLA Equipment Ministry (No. 9140A06050409JB8102)Pre-Research Foundation of PLA University of Science and Technology (No. 2009JSJ11)
文摘To solve the query processing correctness problem for semantic-based relational data integration,the semantics of SAPRQL（simple protocol and RDF query language） queries is defined.In the course of query rewriting,all relative tables are found and decomposed into minimal connectable units.Minimal connectable units are joined according to semantic queries to produce the semantically correct query plans.Algorithms for query rewriting and transforming are presented.Computational complexity of the algorithms is discussed.Under the worst case,the query decomposing algorithm can be finished in O（n2） time and the query rewriting algorithm requires O（nm） time.And the performance of the algorithms is verified by experiments,and experimental results show that when the length of query is less than 8,the query processing algorithms can provide satisfactory performance.
