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

Physical Chemistry Chemical Physics Pub Date : 2024-12-09 DOI:10.1039/d4cp03358b

Nandhini Panjulingam, Senthilkumar Lakshmipathi

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引用次数: 0

Abstract

Magnesium-ion batteries have the probability of the future replacement of commercially available Li-ion batteries 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 Co-Anti MXenes (CoB/CoP) monolayers as electrode materials for Mg-ion batteries using density functional theory. The adsorption energy of CoB for Mg atoms is -2.84 eV at vacuum (-4.58 and -4.65 eV for diglyme and triglyme effect calculated using the Vaspsol method), respectively. The Ab initio molecular dynamics (AIMD) simulation of Mg8Co18B18 was performed at 300 K, signifying their high stability in the magnesium process at ambient temperature. Diffusion coefficient 3.57 x 10-7 cm2/s was determined at ambient temperature 300 K. The electrical conductivity per relaxation time (Mg8Co18B18) at 300 K is found to be 1.64×1019(Ω m s) with corresponding chemical potential -6.94 eV respectively. The Co-Anti MXenes have the potential to be used as an anode material in Mg-ion batteries.

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来源期刊

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.