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

Abstract

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.