Nandhini Panjulingam and Senthilkumar Lakshmipathi
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引用次数: 0
Abstract
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.
期刊介绍:
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