Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer
作者： Qing Tang , Zhen Zhou , Panwen Shen
DOI: 10.1021/JA308463R
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摘要: Density functional theory (DFT) computations were performed to investigate the electronic properties and Li storage capability of Ti3C2, one representative MXene (M represents transition metals, X is either C or/and N) material, its fluorinated hydroxylated derivatives. The Ti3C2 monolayer acts as a magnetic metal, while derived Ti3C2F2 Ti3C2(OH)2 in their stable conformations are semiconductors with small band gaps. adsorption forms strong Coulomb interaction Ti3C2-based hosts but well preserves structural integrity. bare exhibits low barrier for diffusion high capacity (up Ti3C2Li2 stoichiometry). surface functionalization F OH blocks transport decreases capacity, which should be avoided experiments. exceptional properties, including good conductivity, fast diffusion, operating voltage, theoretical make promising anode material for...
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