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- W2685156645 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." @default.
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- W2685156645 date "2017-09-01" @default.
- W2685156645 modified "2023-09-25" @default.
- W2685156645 title "Study on adsorption and diffusion of lithium on nitrogen doped silicon carbide nanotubes by density functional theory" @default.
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- W2685156645 doi "https://doi.org/10.1016/j.comptc.2017.06.016" @default.
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