First principles study of two-dimensional penta-germagraphene as good anode material for potassium ion batteries

IF 3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics Pub Date : 2024-05-28 DOI:10.1016/j.ssi.2024.116605

Hewen Wang , Wenwei Luo , Musheng Wu , Chuying Ouyang

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引用次数: 0

Abstract

Due to plenty of potassium in the Earth's crust, potentially high energy density, high conductivity and fast ionic diffusion, potassium ion batteries (PIBs) are expected as promising and competitive alternatives to lithium-ion batteries (LIBs). However, in order to obtain high-performance potassium ion batteries, it is crucial to find suitable anode materials. Herein, from first principles methods based on DFT, we have investigated the possibility of a new two-dimensional material, penta-germagraphene (denoted as P-Ge₂C₄) obtained by doping Ge atoms in penta-graphene, as anode materials for PIBs. The theoretical specific capacity is 554.8 mA h g⁻¹. The intercalation potentials between 0.1 and 0.65 V are suitable for use in batteries. The metallic electronic structures of P-Ge₂C₄ adsorbed K-ions and relatively small of diffusion energy barriers ensure good rate performance. The results show that two-Dimensional P-Ge₂C₄ can be applied as an anode material for PIBs with good performance.

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二维五锗石墨烯作为钾离子电池良好阳极材料的第一性原理研究

由于地壳中含有大量的钾、潜在的高能量密度、高导电性和快速离子扩散，钾离子电池（PIBs）有望成为锂离子电池（LIBs）的有前途和有竞争力的替代品。然而，为了获得高性能的钾离子电池，找到合适的负极材料至关重要。在此，我们从基于 DFT 的第一性原理方法出发，研究了通过在五石墨烯中掺杂 Ge 原子而获得的新型二维材料五石墨烯（记为 P-Ge2C4）作为 PIB 负极材料的可能性。理论比容量为 554.8 mA h g-1。插层电位在 0.1 至 0.65 V 之间，适合用于电池。P-Ge2C4 吸附 K 离子的金属电子结构和相对较小的扩散能垒确保了良好的速率性能。研究结果表明，二维 P-Ge2C4 可用作 PIB 的阳极材料，并具有良好的性能。

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来源期刊

Solid State Ionics 物理-物理：凝聚态物理

CiteScore

6.10

自引率

3.10%

发文量

152

审稿时长

58 days

期刊介绍： This interdisciplinary journal is devoted to the physics, chemistry and materials science of diffusion, mass transport, and reactivity of solids. The major part of each issue is devoted to articles on: (i) physics and chemistry of defects in solids; (ii) reactions in and on solids, e.g. intercalation, corrosion, oxidation, sintering; (iii) ion transport measurements, mechanisms and theory; (iv) solid state electrochemistry; (v) ionically-electronically mixed conducting solids. Related technological applications are also included, provided their characteristics are interpreted in terms of the basic solid state properties. Review papers and relevant symposium proceedings are welcome.