Abstract:The Mg adsorption and diffusion behaviors on nitrogen doped (N-doped) Mo2C monolayer have been systematically investigated by the first principles based on density functional theory (DFT). The adsorption energies of Mg on pristine Mo2C and Mo2C1 − xNx (x = 0.0625, 0.125, 0.1875 and 0.25) have been studied. The adsorption energies of Mg on N-doped Mo2C are lower than that of pristine Mo2C. Especially, the adsorption energies of Mg are − 1.639 eV and − 1.625 eV on TC1 and H2 sites for Mo2C0.875N0.125, which have… Show more
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