Bilayer graphene, bilayer GeC and graphene/GeC bilayer heterostructure as anode materials for lithium-ion batteries: First-principles calculations

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2024-09-16 DOI:10.1016/j.jpcs.2024.112344

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引用次数: 0

Abstract

There is a great effort to develop the high-efficient anode materials for lithium-ion batteries with high stability and mobility. In this paper, we adopt the first-principles calculations to study the electrochemical properties of Li intercalation within bilayer graphene (BLG), bilayer GeC (BLGeC) and graphene/GeC bilayer heterostructure (BLGGeC) as anode materials. Our calculations disclose the following findings: (1) The interlayer is modulated by the stacking patterns and bilayer species. (2) The most energetically favorite intercalation of the Li atom is achieved in BLG with AA stacking because of the lowest adsorption energy. (3) The descending order of energy barriers is BLGGeC > BLGeC > BLG. The low diffusion barriers of BLG (0.025 eV) and BLGeC (0.09 eV) imply their high charging/discharging rates. Finally, the findings underline that the bilayer is a promising anode material and its electrochemical characteristics can be changed by adjusting the stacking configurations and its species.

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作为锂离子电池负极材料的双层石墨烯、双层 GeC 和石墨烯/GeC 双层异质结构：第一原理计算

人们一直在努力开发具有高稳定性和高迁移率的高效锂离子电池负极材料。本文采用第一性原理计算研究了锂在双层石墨烯（BLG）、双层 GeC（BLGeC）和石墨烯/GeC 双层异质结构（BLGGeC）负极材料中插层的电化学性质。我们的计算揭示了以下结论：（1）层间受堆叠模式和双层物种的影响。(2) 在具有 AA 堆积的 BLG 中，由于吸附能最低，锂原子的插层在能量上最易实现。(3) 能量势垒的降序为 BLGGeC > BLGeC > BLG。BLG （0.025 eV）和 BLGeC （0.09 eV）的低扩散势垒意味着它们的高充放电速率。最后，研究结果表明，双电层是一种很有前途的阳极材料，其电化学特性可以通过调整堆叠构型及其种类来改变。

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

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.