Abstract Using the first principle method, the properties and electronic structures for two dimensional (2D) Mo2B are studied. Our investigations show 2D Mo2B with the hexagonal structure is a stable phase. Electronic structure show that 2D Mo2B is a typical metal and non-magnetic. The native defects, as well as a few percent of biaxial tensions and compressions cannot destroy its metallic behaviors. Stable metallic properties suggest 2D Mo2B is a promising electrode material in ion batteries. For Li and Na adsorbed cases, negative adsorption energies suggest strong interactions between Li (Na) and 2D Mo2B, which could prevent the formation of metallic Li and Na, and improve ions batteries’ safety and reversibility when utilized as anodes in ion batteries. The diffusion barriers for Li (Na) ions on 2D Mo2B are 0.073 (0.069) eV, and the open circuit voltage for Li (Na) adsorbed are 0.62–1.15 (0.42–1.41) V. Such diffusion barriers and open circuit voltage indicate 2D Mo2B is a promising anode material for Li or Na ion batteries. Smaller Gibbs free energy implies 2D Mo2B have a good prospect as a catalyst for hydrogen evolution.

中文翻译：

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单层 Mo2B：一种非磁性金属，作为离子电池负极材料和析氢催化​​剂的潜在应用

摘要 利用第一性原理方法，研究了二维(2D) Mo2B 的性质和电子结构。我们的研究表明，具有六边形结构的 2D Mo2B 是稳定相。电子结构表明，二维 Mo2B 是典型的金属，无磁性。天然缺陷以及百分之几的双轴拉伸和压缩不能破坏其金属性能。稳定的金属特性表明 2D Mo2B 是一种很有前途的离子电池电极材料。对于 Li 和 Na 吸附情况，负吸附能表明 Li (Na) 和 2D Mo2B 之间存在强相互作用，这可以防止金属 Li 和 Na 的形成，并在用作离子电池负极时提高离子电池的安全性和可逆性。Li (Na) 离子在 2D Mo2B 上的扩散势垒为 0.073 (0.069) eV，吸附的 Li (Na) 的开路电压为 0.62-1.15 (0.42-1.41) V。这种扩散势垒和开路电压表明 2D Mo2B 是一种很有前途的锂或钠离子电池负极材料。较小的吉布斯自由能意味着二维 Mo2B 作为析氢催化剂具有良好的前景。