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Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries 期刊论文
NANO LETTERS, 2020, 卷号: 20, 期号: 2, 页码: 1252-1261
作者:  Zhou, Guangmin;  Wang, Shiyong;  Wang, Tianshuai;  Yang, Shi-Ze;  Johannessen, Bernt;  Chen, Hao;  Liu, Chenwei;  Ye, Yusheng;  Wu, Yecun;  Peng, Yucan;  Liu, Chang;  Jiang, San Ping;  Zhang, Qianfan;  Cui, Yi
收藏  |  浏览/下载：176/0  |  提交时间：2021/02/02
Single-atom catalysts  lithium-sulfur batteries  catalytic conversion  graphene  density functional theory simulation  
Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries 期刊论文
NANO LETTERS, 2020, 卷号: 20, 期号: 2, 页码: 1252-1261
作者:  Zhou, Guangmin;  Wang, Shiyong;  Wang, Tianshuai;  Yang, Shi-Ze;  Johannessen, Bernt;  Chen, Hao;  Liu, Chenwei;  Ye, Yusheng;  Wu, Yecun;  Peng, Yucan;  Liu, Chang;  Jiang, San Ping;  Zhang, Qianfan;  Cui, Yi
收藏  |  浏览/下载：128/0  |  提交时间：2021/02/02
Single-atom catalysts  lithium-sulfur batteries  catalytic conversion  graphene  density functional theory simulation  
Unsaturated edge-anchored Ni single atoms on porous microwave exfoliated graphene oxide for electrochemical CO2 期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2019, 卷号: 243, 页码: 294-303
作者:  Cheng, Yi;  Zhao, Shiyong;  Li, Haobo;  He, Shuai;  Veder, Jean-Pierre;  Johannessen, Bernt;  Xiao, Jianping;  Lu, Shanfu;  Pan, Jian;  Chisholm, Mattew F.;  Yang, Shi-Ze;  Liu, Chang;  Chen, Jingguang G.;  Jiang, San Ping
收藏  |  浏览/下载：150/0  |  提交时间：2021/02/02
Ni single-atom catalysts  Edge-anchored  Defects  Electrochemical CO2 reduction  Density functional simulation  
Unsaturated edge-anchored Ni single atoms on porous microwave exfoliated graphene oxide for electrochemical CO2 期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2019, 卷号: 243, 页码: 294-303
作者:  Cheng, Yi;  Zhao, Shiyong;  Li, Haobo;  He, Shuai;  Veder, Jean-Pierre;  Johannessen, Bernt;  Xiao, Jianping;  Lu, Shanfu;  Pan, Jian;  Chisholm, Mattew F.;  Yang, Shi-Ze;  Liu, Chang;  Chen, Jingguang G.;  Jiang, San Ping
收藏  |  浏览/下载：144/0  |  提交时间：2021/02/02
Ni single-atom catalysts  Edge-anchored  Defects  Electrochemical CO2 reduction  Density functional simulation  
Effect of Cr Doping on the Surface Characteristics of Ni Metal Studied with First-Principles Calculation 期刊论文
ACTA METALLURGICA SINICA-ENGLISH LETTERS, 2019, 卷号: 32, 期号: 4, 页码: 461-470
作者:  Sun, Xian-Feng;  Wang, Hai-Tao;  Han, En-Hou
收藏  |  浏览/下载：103/0  |  提交时间：2021/02/02
Density functional theory  Surface characteristics  Nickel  Cr addition  Atomistic simulation  
Effects of Mn and Al addition on structural and magnetic properties of FeCoNi-based high entropy alloys 期刊论文
MATERIALS RESEARCH EXPRESS, 2018, 卷号: 5, 期号: 10, 页码: 13
作者:  Feng, Wenqiang;  Qi, Yang;  Wang, Shaoqing
收藏  |  浏览/下载：120/0  |  提交时间：2021/02/02
high entropy alloys  short-range order  density functional theory  Monte Carlo simulation  
Effects of Short-Range Order on the Magnetic and Mechanical Properties of FeCoNi(AlSi)(x) High Entropy Alloys 期刊论文
MDPI AG, 2017, 卷号: 7, 期号: 11, 页码: -
作者:  Feng, Wenqiang;  Qi, Yang;  Wang, Shaoqing;  Feng, WQ (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.;  Feng, WQ (reprint author), Univ Sci & Technol Liaoning, Coll Sci, Anshan 114051, Peoples R China.;  Feng, WQ (reprint author), Univ Chinese Acad Sci, Beijing 100049, Peoples R China.
收藏  |  浏览/下载：205/0  |  提交时间：2018/01/10
High Entropy Alloys  Short-range Order  Monte Carlo Simulation  Density Functional Theory  
Thermoelastic parameter alpha K-T of sodium chloride at high pressure and high temperature 期刊论文
Journal of Physics and Chemistry of Solids, 2012, 卷号: 73, 期号: 8, 页码: 992-998
作者:  X. W. Sun;  X. R. Chen;  J. Zhu;  Q. F. Chen;  L. C. Cai;  F. Q. Jing
收藏  |  浏览/下载：98/0  |  提交时间：2013/02/05
Inorganic Compounds  Ab Initio Calculations  High Pressure  Thermodynamic Properties  Molecular-dynamics Simulation  Density-functional Theory  Equation-of-state  Alkali-halides  Thermodynamic Properties  Elevated-temperatures  Thermal Expansivity  Bulk Modulus  Ionic Solids  Nacl  
Depletion Potential between Two Colloid Particles Immersed in a Hard-Core Yukawa Fluid 期刊论文
Acta Physico-Chimica Sinica, 2011, 卷号: 27, 期号: 10, 页码: 2400-2405
作者:  W. Y. Kong;  H. J. Wang;  F. Gu
Adobe PDF(900Kb)  |  收藏  |  浏览/下载：99/0  |  提交时间：2012/04/13
Hard-core Yukawa Fluid  Depletion Potential  Colloid Particle  Density  Functional Theory  Density-functional Theory  Monte-carlo-simulation  Universal  Calculational Recipe  Fundamental-measure-theory  Sphere Mixtures  Inhomogeneous Fluids  Polymer-solution  Slitlike Pore  Forces  Solvent  
Intrinsic mechanisms on enhancement of hydrogen desorption from MgH(2) by (001) surface doping 期刊论文
International Journal of Hydrogen Energy, 2011, 卷号: 36, 期号: 20, 页码: 12939-12949
作者:  J. H. Dai;  Y. Song;  R. Yang
Adobe PDF(1644Kb)  |  收藏  |  浏览/下载：113/0  |  提交时间：2012/04/13
Magnesium Hydride  Dehydrogenation  Dopant  Surface  Ab Initio  Simulation  Density-functional Theory  Total-energy Calculations  Doped Mg(0001)  Surface  Wave Basis-set  Magnesium Hydride  Ab-initio  Sorption  Properties  Storage Properties  Transition-metals  Ni