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Computational prediction of high thermoelectric performance in p-type CuGaTe2 with a first-principles study 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 158, 页码: 369-375
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收藏  |  浏览/下载：3/0  |  提交时间：2020/01/03
Effect of hydrogen atom and hydrogen filled vacancies on stacking fault energy in gamma-Fe by first-principles calculations 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2019, 卷号: 44, 页码: 17136-17145
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收藏  |  浏览/下载：3/0  |  提交时间：2020/01/03
Indirect-to-direct band gap transition and optical properties of metal alloying of Cs2AgMxBr6 (M = Bi, In, Sb): Insights from the first principles 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2019, 卷号: 1148, 页码: 55-59
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收藏  |  浏览/下载：2/0  |  提交时间：2020/01/03
First-principles study of adsorption mechanism of NH3 on different ZnO surfaces on organics photocatalytic degradation purpose 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 141, 页码: 133-140
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Exploring electronic and optical properties of CH3NH3GeI3 perovskite: Insights from the first principles 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 卷号: 1114, 页码: 20-24
作者:  Jiao, Yuqiu;  Lv, Yuanyuan;  Li, Jia;  Niu, Mang;  Yang, Zhenqing
收藏  |  浏览/下载：3/0  |  提交时间：2020/01/03
Effect of temperature on compact layer of Pt electrode in PEMFCs by first-principles molecular dynamics calculations 期刊论文
APPLIED SURFACE SCIENCE, 2017, 卷号: 392, 页码: 109-116
作者:  He, Yang;  Chen, Chengfeng;  Yu, Haobo;  Lu, Guiwu
收藏  |  浏览/下载：2/0  |  提交时间：2020/01/03
Validity of Rigid-Band Approximation in the Study of Thermoelectric Properties of p-Type FeNbSb-Based Half-Heusler Compounds 期刊论文
35th International Conference on Thermoelectrics (ICT), 2017, 卷号: 46, 页码: 3030-3035
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Validity of Rigid-Band Approximation in the Study of Thermoelectric Properties of p-Type FeNbSb-Based Half-Heusler Compounds 会议论文
35th International Conference on Thermoelectrics (ICT), Wuhan, PEOPLES R CHINA, 2017-05-01
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收藏  |  浏览/下载：6/0  |  提交时间：2020/01/03
First-principles calculations of the structural, elastic and thermodynamic properties of mackinawite (FeS) and pyrite (FeS2) 期刊论文
PHYSICA B-CONDENSED MATTER, 2017, 卷号: 525, 页码: 119-126
作者:  Wen, Xiangli;  Liang, Yuxuan;  Bai, Pengpeng;  Luo, Bingwei;  Fang, Teng
收藏  |  浏览/下载：5/0  |  提交时间：2020/01/03
A first-principles evaluation of the stability, accessibility, and strength of Bronsted acid sites in zeolites 期刊论文
JOURNAL OF CATALYSIS, 2017, 卷号: 352, 页码: 627-637
作者:  Zhai, Dong;  Liu, Yi;  Zheng, Huimin;  Zhao, Liang;  Gao, Jinsen
收藏  |  浏览/下载：3/0  |  提交时间：2020/01/03

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