A novel class of BxCy as a high-performance anode material for Mg-ion batteries

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-09-30 DOI:10.1016/j.chemphys.2025.112958

Narinderjit Singh Sawaran Singh , M.M. Rekha , Mukhlisa Soliyeva , Ahmed Aldulaimi , Anmar Ghanim Taki , Rafid Jihad Albadr , Waam Mohammed Taher , Aseel Smerat , Mohammed Akbar , Wissam Aziz Yousif , Ahmad Aziz Alahmadi

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Abstract

The great energy density and the abundancy of magnesium (Mg) have encouraged researchers to investigate rechargeable Mg-ion batteries (MIBs). Nevertheless, the scarcity of efficient electrode materials has limited the manufacturing of MIBs. Within this piece of research, the DFT computations are undertaken for investigating the possibility of using a B₃C₃ monolayer (B₃C₃ML) as a promising anode material in MIBs. Based on the initial findings, the B₃C₃ML exhibited mechanical and structural stableness. The noticeably negative adhesion energies had a significant compact on the stabilization of the surface adhesion of Mg atoms, which did not allow them to be clustered, and ensured the stableness of MIBs. The OCV and TSC value of 0.20 V and 2946 mA h g⁻¹, respectively, made it possible to reach a high energy density. Nonetheless, the energy barrier was relatively higher, which was in line with that of other two-dimensional anode materials. New anode materials for MIBs can be identified based on the predicted light shading of B₃C₃ML.

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一种新型BxCy作为镁离子电池的高性能负极材料

巨大的能量密度和镁（Mg）的丰度促使研究人员研究可充电镁离子电池（MIBs）。然而，高效电极材料的稀缺限制了微型电极的制造。在这项研究中，进行了DFT计算，以研究使用B3C3单层（B3C3ML）作为mbs中有前途的阳极材料的可能性。根据初步研究结果，B3C3ML表现出机械和结构稳定性。明显的负粘附能对Mg原子表面粘附的稳定性有显著的影响，这使得它们不能聚集，从而保证了MIBs的稳定性。OCV和TSC值分别为0.20 V和2946 mA h g−1，可以达到较高的能量密度。但其能垒相对较高，与其他二维负极材料的能垒一致。根据预测的B3C3ML的遮光性，可以识别出新的mbs负极材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.