Abstract
The recent discovery of MBenes has generated interest in two-dimensional metal-borides, which are expected to show rich electrochemical properties. Using evolutionary search combined with ab initio calculations, we discover that the MoBx (x = 1, 3, and 4) monolayers, two-dimensional metal-borides, are dynamically, mechanically, and thermally stable. Due to their metallic characters, we investigate the potential of application as anode materials of Li-ion batteries. The MoB and MoB3 monolayers are found to provide excellent properties, combining high Li-specific capacities of 670 and 418 mA h g−1 with low Li diffusion barriers of 0.10 and 0.13 eV, respectively.
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