期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1115, 期 -, 页码 169-174出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2017.06.016
关键词
SiCNTs; Nitrogen doping; Density functional theory; Li adsorption and diffusion
资金
- National Basic Research Program of China (973 program) [2013CB934700]
- China Postdoctoral Science Foundation [2016M602670]
- Research Fund of Sichuan Provincial Department of Education [17ZB0140]
- Youth Foundation of Chengdu Polytechnic [16CZYG0332]
Spin-unrestricted density functional theory (DFT) calculation was carried out to investigate the adsorption and diffusion of lithium atom on pristine and N-doped silicon carbides (SiCNTs). It is shown that N-doping reduced the structural stability of SiCNTs and narrowed the HOMO-LUMO gaps. Moreover, N-doping enhanced the lithium storage capacity of SiCNT anode material to some extent and lowered the energy barriers. (C) 2017 Elsevier B.V. All rights reserved.
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