Bismuthene for novel anode material of Magnesium/Zinc ion batteries with high capacity and stability: A DFT calculation

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2024-10-11 DOI:10.1039/d4cp03154g

Muhammad Isa Khan, Mahnaz Khurshid, Saleh S. Alarfaji, Abdul Majid

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Abstract

In our research, we utilize density functional theory (DFT) to explore the properties of Magnesium and Zinc atoms adsorbed on bismuthene. Our findings reveal that the most favorable adsorption site for Mg and Zn atoms on bismuthene is the hollow site. The results indicate that Mg and Zn adsorption on the Bi surface results in significantly high conductivity, with notable adsorption energies of -3.38 eV for Mg and -3.91 eV for Zn. The bismuthene structure can adsorb 9 Mg and 18 Zn atoms with negative average adsorption energy. These findings suggest excellent stability of bismuthene during the adsorption of Magnesium and Zinc. Notably, we propose theoretical storage capacities of 2308 mAh/g for Magnesium-ion batteries (MgIBs) and 4616 mAh/g for Zinc-ion batteries (ZnIBs), while maintaining structural stability during the adsorption of these metal ions. The observed average open-circuit voltages for bismuthene are 0.01 V for Mg and 0.03 V for Zn, with the material retaining its metallic properties throughout the adsorption process. Furthermore, the calculated diffusion barriers for Mg and Zn are 0.1 eV and 0.21 eV, respectively. Our findings in storage capacity, diffusion energies, and low OCV surpass those of most studied two-dimensional materials, positioning bismuthene as a promising anode material for metal-ion rechargeable batteries.

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具有高容量和稳定性的新型镁锌离子电池负极材料双钌：DFT 计算

在我们的研究中，我们利用密度泛函理论（DFT）探讨了双钌上吸附的镁和锌原子的特性。我们的研究结果表明，镁和锌原子在双钌上最有利的吸附位点是中空位点。结果表明，镁和锌在铋表面的吸附会显著提高导电率，镁的吸附能为 -3.38 eV，锌的吸附能为 -3.91 eV。双钌结构可吸附 9 个镁原子和 18 个锌原子，平均吸附能为负值。这些发现表明双丁烯在吸附镁和锌时具有极佳的稳定性。值得注意的是，我们提出镁离子电池（MgIBs）的理论存储容量为 2308 mAh/g，锌离子电池（ZnIBs）的理论存储容量为 4616 mAh/g，同时在吸附这些金属离子时保持结构稳定。观察到的双钌平均开路电压为：镁 0.01 V，锌 0.03 V，材料在整个吸附过程中都保持了金属特性。此外，计算得出的镁和锌的扩散势垒分别为 0.1 eV 和 0.21 eV。我们在存储容量、扩散能和低 OCV 方面的研究结果超过了大多数已研究过的二维材料，因此双钌有望成为金属离子充电电池的阳极材料。

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

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.