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Halogenation of graphene triggered by heteroatom doping 期刊论文
RSC ADVANCES, 2019, 卷号: 9, 期号: 64, 页码: 37507-37511
Authors:  Olanrele, Samson O.;  Lian, Zan;  Si, Chaowei;  Li, Bo
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Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2019, 卷号: 44, 期号: 31, 页码: 16803-16810
Authors:  Liu, Zhiyang;  Liu, Shi;  Er, Suleyman
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DFT  2D materials  B2S  Li  Molecular hydrogen storage  
On the abnormal fast diffusion of solute atoms in alpha-Ti: A first-principles investigation 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 卷号: 740, 页码: 156-166
Authors:  Zhang, LJ;  Chen, ZY;  Hu, QM;  Yang, R;  Hu, QM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.
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Grain-boundary Segregation  Austenitic Stainless-steel  Total-energy Calculations  Augmented-wave Method  Elastic Band Method  Alloying Elements  Self-diffusion  Impurity Diffusion  1st Principles  Saddle-points  
Molybdenum Carbide Modified Nanocarbon Catalysts for Alkane Dehydrogenation Reactions 期刊论文
AMER CHEMICAL SOC, 2017, 卷号: 7, 期号: 9, 页码: 5820-5827
Authors:  Liu, Wei;  Chen, Bingxu;  Duan, Xuezhi;  Wu, Kuang-Hsu;  Qi, Wei;  Guo, Xiaoling;  Zhang, Bingsen;  Su, Dangsheng;  Qi, W;  Su, DS (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.;  Su, DS (reprint author), Univ Chinese Acad Sci, Beijing 100049, Peoples R China.
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Nanocarbon  Molybdenum Carbide  C-h Bond Activation  Dehydrogenation  Hybrid Catalysts  
An Analogous Periodic Law for Strong Anchoring of Polysulfides on Polar Hosts in Lithium Sulfur Batteries: S- or Li-Binding on First-Row Transition-Metal Sulfides? 期刊论文
ACS ENERGY LETTERS, 2017, 卷号: 2, 期号: 4, 页码: 795-801
Authors:  Chen, Xiang;  Peng, Hong-Jie;  Zhang, Rui;  Hou, Ting-Zheng;  Huang, Jia-Qj;  Li, Bo;  Zhang, Qang;  Zhang, Q (reprint author), Tsinghua Univ, Dept Chem Engn, Beijing Key Lab Green Chem React Engn & Technol, Beijing 100084, Peoples R China.
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Interlayer coupling in two-dimensional titanium carbide MXenes 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 卷号: 18, 期号: 30, 页码: 20256-20260
Authors:  Hu, T;  Hu, MM;  Li, ZJ;  Zhang, H;  Zhang, C;  Wang, JY;  Wang, XH;  Wang, XH (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
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Understanding the interactions between lithium polysulfides and N-doped graphene using density functional theory calculations 期刊论文
NANO ENERGY, 2016, 卷号: 25, 页码: 203-210
Authors:  Yin, Li-Chang;  Liang, Ji;  Zhou, Guang-Min;  Li, Feng;  Saito, Riichiro;  Cheng, Hui-Ming;  Li, F;  Cheng, HM (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
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Lithium-sulfur Battery  Shuttling Effect  Density Functional Theory Calculation  Nitrogen-doping  Graphene  
Design Principles for Heteroatom-Doped Nanocarbon to Achieve Strong Anchoring of Polysulfides for Lithium-Sulfur Batteries 期刊论文
SMALL, 2016, 卷号: 12, 期号: 24, 页码: 3283-3291
Authors:  Hou, Ting-Zheng;  Chen, Xiang;  Peng, Hong-Jie;  Huang, Jia-Qi;  Li, Bo-Quan;  Zhang, Qiang;  Li, Bo;  Zhang, Q (reprint author), Tsinghua Univ, Dept Chem Engn, Beijing Key Lab Green Chem React Engn & Technol, Beijing 100084, Peoples R China.
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First-principles calculations of transition metal solute interactions with hydrogen in tungsten 期刊论文
NUCLEAR FUSION, 2016, 卷号: 56, 期号: 2, 页码: -
Authors:  Kong, Xiang-Shan;  Wu, Xuebang;  Liu, C. S.;  Fang, Q. F.;  Hu, Q. M.;  Chen, Jun-Ling;  Luo, G. -N.;  csliu@issp.ac.cn;  qmhu@imr.ac.cn
Favorite  |  View/Download:75/0  |  Submit date:2016/04/21
Tungsten  Hydrogen Retention  Solute-h Interaction  First-principles Calculations  
The formation of strong-couple interactions between nitrogen-doped graphene and sulfur/lithium (poly)sulfides in lithium-sulfur batteries 期刊论文
2D MATERIALS, 2015, 卷号: 2, 期号: 1, 页码: -
Authors:  Hou, Ting-Zheng;  Peng, Hong-Jie;  Huang, Jia-Qi;  Zhang, Qiang;  Li, Bo;  zhang-qiang@mails.tsinghua.edu.cn;  boli@imr.ac.cn
Favorite  |  View/Download:60/0  |  Submit date:2016/04/21
Graphene  Lithium-sulfur Batteries  Energy Storage  Nitrogen Doped Carbon