Study on adsorption and diffusion of lithium on nitrogen doped silicon carbide nanotubes by density functional theory

Publication date: 1 September 2017 Source:Computational and Theoretical Chemistry, Volume 1115 Author(s): Weimei Shi, Chao Lu, Shiqing Yang, Jianguo Deng 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. Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research