2D Co-anti-MXenes (CoB/CoP) as promising anode materials for magnesium-ion batteries in diglyme and triglyme electrolytes: a first-principles study†

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Nandhini Panjulingam and Senthilkumar Lakshmipathi
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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.

Abstract Image

二维共抗MXenes (CoB/CoP)作为镁离子电池在二甘油三酯和三甘油三酯电解质中有前景的负极材料:第一性原理研究
镁离子电池由于其更低的成本和可持续性,未来有可能取代市售的锂离子电池。另一方面,镁离子是无枝晶的,由于它们的二价性质,可以提供更高的能量密度和体积容量。传统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Co-Anti - MXenes (CoB/CoP)单层作为镁离子电池电极材料的可行性。CoB对Mg原子的真空吸附能为-2.84 eV(二甘油三酯和三甘油三酯效应的吸附能分别为-4.58 eV和-4.65 eV)。在300 K条件下对Mg8Co18B18进行了从头算分子动力学(AIMD)模拟,结果表明Mg8Co18B18在室温下具有较高的稳定性。在300 K环境温度下,扩散系数为3.57 × 10-7 cm2/s。在300 K时,Mg8Co18B18每弛豫时间的电导率为1.64×1019(Ω m s),化学势为-6.94 eV。Co-Anti - MXenes具有作为镁离子电池负极材料的潜力。
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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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