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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：185/0  |  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：130/0  |  提交时间：2021/02/02
Single-atom catalysts  lithium-sulfur batteries  catalytic conversion  graphene  density functional theory 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：106/0  |  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：124/0  |  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：208/0  |  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：101/0  |  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：102/0  |  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：115/0  |  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  
Theoretical elastic stiffness, structural stability and thermal conductivity of La(2)T(2)O(7) (T = Ge, Ti, Sn, Zr, Hf) pyrochlore 期刊论文
Acta Materialia, 2010, 卷号: 58, 期号: 13, 页码: 4369-4377
作者:  B. Liu;  J. Y. Wang;  F. Z. Li;  Y. C. Zhou
Adobe PDF(886Kb)  |  收藏  |  浏览/下载：109/0  |  提交时间：2012/04/13
Non-binary Oxides  Mechanical Properties  Thermal Conductivity  Density  Functional Theory  Local Density Approximations (Lda)  Oxide Pyrochlores  a(2)b(2)o(7)  Simulation  Disorder  
Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore 期刊论文
Acta Materialia, 2007, 卷号: 55, 期号: 9, 页码: 2949-2957
作者:  B. Liu;  J. Y. Wang;  Y. C. Zhou;  T. Liao;  F. Z. Li
收藏  |  浏览/下载：113/0  |  提交时间：2012/04/13
Density Functional Theory (Dft)  Local Density Approximations (Lda)  Electronic Structure  Mechanical Properties  Thermal Conductivity  Ab-initio  Oxide Pyrochlores  Barrier Coatings  Zirconia  a(2)b(2)o(7)  Simulation  Pressure  Crystals