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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… Click to show full abstract
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.
Keywords:
density functional;
diffusion lithium;
doped silicon;
adsorption diffusion;
functional theory
Journal Title: Computational and Theoretical Chemistry
Year Published: 2017
Link to full text (if available)
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Journal Title: Computational and Theoretical Chemistry
Year Published: 2017
Link to full text (if available)
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recommendations!