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First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1) 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 171, 页码: 66-70
作者:  Lai, Junwen;  Li, Jiangxu;  Liu, Peitao;  Sun, Yan;  Chen, Xing-Qiu
收藏  |  浏览/下载：5/0  |  提交时间：2024/01/08
First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons  
Optimizing the electronic structure of Fe-doped Co 3 O 4 supported Ru catalyst via metal-support interaction boosting oxygen evolution reaction and hydrogen evolution reaction 期刊论文
CHINESE CHEMICAL LETTERS, 2023, 卷号: 34, 期号: 9, 页码: 5
作者:  Gao, Li;  Zhong, Xia;  Chen, Junnan;  Zhang, Ying;  Liu, Jie;  Zhang, Bingsen
收藏  |  浏览/下载：3/0  |  提交时间：2024/01/08
Metal-support interaction  Fe doping  Electronic structure  OER  HER  
Effect of doping concentration on the antiferromagnetic transition temperature of multiferroic YMnO3: A first-principles study 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 218, 页码: 5
作者:  Chen, D.;  Wang, Y. J.;  Zhu, Y. L.;  Ma, X. L.
收藏  |  浏览/下载：63/0  |  提交时间：2023/05/09
First-principles  Concentration  Electronic structure  Magnetic property  HexagonalYMnO3  
Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations 期刊论文
APPLIED SURFACE SCIENCE, 2022, 卷号: 599, 页码: 11
作者:  Guan, Yue;  Li, Xiaodan;  Hu, Qingmiao;  Zhao, Dandan;  Zhang, Lin
收藏  |  浏览/下载：120/0  |  提交时间：2022/09/16
First principle calculations  2D materials  Heterojunction  Electronic structure  Electric field  Photovoltaic applications  
Perovskite enables high performance vanadium redox flow battery 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2022, 卷号: 443, 页码: 8
作者:  Jiang, Yingqiao;  Liu, Zihe;  Lv, Yanrong;  Tang, Ao;  Dai, Lei;  Wang, Ling;  He, Zhangxing
收藏  |  浏览/下载：117/0  |  提交时间：2022/07/14
Vanadium redox flow battery  Perovskite  Electronic structure  P-band center  Composite electrode  
First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems 期刊论文
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2022, 卷号: 78, 页码: 12
作者:  Liu, Mingfeng;  Wang, Lei;  Wang, Jiantao;  Zhu, Heyu;  Ma, Hui;  Wei, Yan;  Zhang, Aimin;  Chen, Li;  Liu, Peitao;  Chen, Xing-Qiu
收藏  |  浏览/下载：152/0  |  提交时间：2022/09/16
First-principles calculations  Variable-composition evolutionary structure search  Pd-Nb binary system  Intermetallics  Electronic structures  Elastic properties  
Tunnel-structured willemite Zn2SiO4: Electronic structure, elastic, and thermal properties 期刊论文
Journal of Advanced Ceramics, 2022, 卷号: 11, 期号: 8
作者:  Dai,Ruqiao;  Cheng,Renfei;  Wang,Jiemin;  Zhang,Chao;  Li,Cuiyu;  Wang,Hailong;  Wang,Xiaohui;  Zhou,Yanchun
收藏  |  浏览/下载：107/0  |  提交时间：2022/09/16
Zn2SiO4  electronic structure  elastic properties  thermal expansion  thermal conductivity  
Modulation of morphology and electronic structure on MoS2-based electrocatalysts for water splitting 期刊论文
NANO RESEARCH, 2022, 页码: 26
作者:  Liu, Mengmeng;  Zhang, Chunyan;  Han, Ali;  Wang, Ling;  Sun, Yujia;  Zhu, Chunna;  Li, Rui;  Ye, Sheng
收藏  |  浏览/下载：106/0  |  提交时间：2022/09/16
MoS2  morphology  electronic structure  electrocatalysis  water splitting  
Modulation of morphology and electronic structure on MoS2-based electrocatalysts for water splitting 期刊论文
NANO RESEARCH, 2022, 页码: 26
作者:  Liu, Mengmeng;  Zhang, Chunyan;  Han, Ali;  Wang, Ling;  Sun, Yujia;  Zhu, Chunna;  Li, Rui;  Ye, Sheng
收藏  |  浏览/下载：95/0  |  提交时间：2022/09/16
MoS2  morphology  electronic structure  electrocatalysis  water splitting  
Tailoring the surface structure of iron compounds to optimize the selectivity of 3-nitrostyrene hydrogenation reaction over Pt catalyst 期刊论文
CHINESE CHEMICAL LETTERS, 2022, 卷号: 33, 期号: 6, 页码: 2911-2914
作者:  Zhang, Ying;  Gao, Tongtong;  Dai, Chengshan;  Zhang, Liyun;  Niu, Yiming;  Chen, Junnan;  Liu, Zhong-Wen;  Zhang, Bingsen
收藏  |  浏览/下载：96/0  |  提交时间：2022/07/14
Pt  Electronic structure  Surface structure  Iron compounds  Selective hydrogenation  3-Nitrostyrene