| Sumario: | Density functional theory (DFT) computations were performed to investigate the electronic properties and Li storage capability of TiC, one representative MXene (M represents transition metals, and X is either C or/and N) material, and its fluorinated and hydroxylated derivatives. The TiC monolayer acts as a magnetic metal, while its derived TiCF and TiC(OH) in their stable conformations are semiconductors with small band gaps. Li adsorption forms a strong Coulomb interaction with TiC-based hosts but well preserves its structural integrity. The bare TiC monolayer exhibits a low barrier for Li diffusion and high Li storage capacity (up to TiCLi stoichiometry). The surface functionalization of F and OH blocks Li transport and decreases Li storage capacity, which should be avoided in experiments. The exceptional properties, including good electronic conductivity, fast Li diffusion, low operating voltage, and high theoretical Li storage capacity, make TiC MXene a promising anode material for Li ion batteries.
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