Using first-principles study on the characteristics of γ-GeSe as anode of sodium-ion battery

IF 1.6 4区 化学 Q4 CHEMISTRY, PHYSICAL
Kui Tang, Jianping Sun, Zhi Yang, Yuyang Liu, Yangbo Lv
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Abstract

γ-GeSe is a newly discovered two-dimensional (2D) material with exceptional electrical conductivity, which has generated significant interest in secondary ion battery. In this study, we have used first-principles calculations to evaluate the potential of γ-GeSe as an anode material for sodium-ion batteries. The results show that γ-GeSe has excellent stability properties with in-plane Young’s modulus as high as 30 Gpa and no imaginary frequencies in the phonon band spectrum. Upon adsorption of sodium, γ-GeSe undergoes a semiconductor-to-metal transition, enhancing electron conductivity. Moreover, Ab initio molecular dynamics calculations at room temperature (300 K) revealed the structural stability of γ-GeSe even after 10 ps of Na adsorption. We compute three distinct diffusion paths, with the lowest migration energy barrier of only 0.09 eV, indicating excellent migration rates. The calculated open-circuit voltage of 0.56 V (< 1 V) is crucial for anode material. Furthermore, the maximum theoretical capacity of γ-GeSe is determined to be 442 mAh/g. These findings provide valuable insights into the electrochemical energy storage potential of γ-GeSe as an anode material for sodium-ion battery.

Abstract Image

利用第一原理研究作为钠离子电池阳极的 γ-GeSe 的特性
γ-GeSe是一种新发现的二维(2D)材料,具有优异的导电性,在二次离子电池领域引起了极大的兴趣。在本研究中,我们利用第一性原理计算评估了γ-GeSe 作为钠离子电池负极材料的潜力。结果表明,γ-GeSe 具有出色的稳定性能,面内杨氏模量高达 30 Gpa,声子带谱中没有虚频。吸附钠后,γ-GeSe 会发生从半导体到金属的转变,从而增强电子导电性。此外,室温(300 K)下的 Ab initio 分子动力学计算显示,即使在吸附钠 10 ps 后,γ-GeSe 的结构仍然稳定。我们计算出了三种不同的扩散路径,最低的迁移能垒仅为 0.09 eV,表明迁移率极高。计算得出的开路电压为 0.56 V (< 1 V),这对阳极材料至关重要。此外,γ-GeSe 的最大理论容量被确定为 442 mAh/g。这些发现为γ-GeSe作为钠离子电池阳极材料的电化学储能潜力提供了宝贵的见解。
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来源期刊
Theoretical Chemistry Accounts
Theoretical Chemistry Accounts 化学-物理化学
CiteScore
3.40
自引率
0.00%
发文量
74
审稿时长
3.8 months
期刊介绍: TCA publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. Fundamental studies as well as applications are included in the scope. In many cases, theorists and computational chemists have special concerns which reach either across the vertical borders of the special disciplines in chemistry or else across the horizontal borders of structure, spectra, synthesis, and dynamics. TCA is especially interested in papers that impact upon multiple chemical disciplines.
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