Exploring Penta-BCN nanosheet as a promising anode material for rechargeable Mg-ion batteries: A computational study

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-01-18 DOI:10.1016/j.ssc.2025.115839

Adnan Ali Khan , Sarah Abdullah Alsalhi , Amnah Mohammed Alsuhaibani , Moamen S. Refat , Muhammad Yar , Faisal Ali

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Abstract

The substantial increase in demand of clean and sustainable energies compels the scientific community to design new promising anode materials with fast charge/discharge rates. The current study presents pent-BCN as 2D anode material for Mg ions batteries through first principles simulations. The adsorption energy is negative up to the saturation limit of Mg ions onto penta-BCN, which confirms their binding stability. At saturation level, a maximum 22 (40.74 %) Mg ions were loaded on the most stable site with a specific capacity of 1778.79 m Ah/g. The diffusion barrier for loaded Mg ions onto penta-BCN is much smaller (0.28 and 0. 39 eV), which reveal the fast migration of Mg ions on penta-BCN monolayer. AIMD analysis indicates that fully loaded Mg ions penta-BCN is thermodynamically stable at 300K. The adsorption of Mg ions onto penta-BCN makes it metallic. The OCV decreases as loaded Mg ions concentration increases onto penta-BCN. At saturation level (40.74 %), penta-BCN exhibits 0.17 OCV, which reflects that the penta-BCN can further accommodate Mg ions. Hence, 2D penta-BCN can be an efficient anode material for Mg ions batteries. Furthermore, this study will also help experimentalists to explore new materials that can show high specific capacity and fast migration rate of adsorbed ions.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.