Magnesium-ion batteries have the potential to replace commercially available Li-ion batteries in the future due to their lower cost and sustainability. On the other hand, magnesium ions are dendrite-free and offer greater energy density and volumetric capacity due to their divalent nature. Conventional electrode materials face challenges in capturing magnesium ions. We assessed the feasibility of using Co-anti MXene (CoB/CoP) monolayers as electrode materials for Mg-ion batteries using density functional theory. The adsorption energy of CoB for Mg atoms is −2.88 eV in a vacuum (−4.46 and −4.55 eV for diglyme and triglyme effects calculated using the Vaspsol method), respectively. As predicted by ab initio molecular dynamics, Mg₈Co₁₈B₁₈ shows high stability at 300 K in the magnesium process. A diffusion coefficient of 3.57 × 10⁻⁷ cm² s⁻¹ was determined at an ambient temperature of 300 K. The electrical conductivity per relaxation time (Mg₈Co₁₈B₁₈) at 300 K is found to be 1.64 × 10¹⁹ Ω⁻¹ m⁻¹ s⁻¹ with a corresponding chemical potential of −6.94 eV, respectively. The Co-anti MXenes have the potential to be used as anode materials in Mg-ion batteries.

中文翻译：

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2D Co-anti-MXenes （CoB/CoP） 作为 diglyme 和 triglyme 电解质中镁离子电池的有前途的负极材料：第一性原理研究


镁离子电池具有较低的成本和可持续性，因此有可能在未来取代市售的锂离子电池。另一方面，镁离子不含枝晶，并且由于其二价性质而提供更高的能量密度和体积容量。传统的电极材料在捕获镁离子方面面临挑战。我们利用密度泛函理论评估了使用 Co-anti MXene （CoB/CoP） 单层作为 Mg-ion 电池电极材料的可行性。CoB 对 Mg 原子在真空中的吸附能为 -2.88 eV（使用 Vaspsol 方法计算的 diglyme 和 triglyme 效应分别为 -4.46 和 -4.55 eV）。正如从头计算分子动力学所预测的那样，Mg₈Co₁₈B₁₈ 在镁过程中在 300 K 下表现出高稳定性。在 300 K 的环境温度下确定 3.57 × ^10-7 cm^{2 s-1} 的扩散系数。在 300 K 时每弛豫时间的电导率 （Mg₈Co₁₈B₁₈） 分别为 1.64 × 10^{19 Ω−1} m⁻¹ s⁻¹，相应的化学势分别为 −6.94 eV。Co-anti MXenes 有可能用作镁离子电池中的负极材料。