t -石墨烯单层作为高性能碳离子电池负极的DFT研究

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-04-15 DOI:10.1016/j.jpcs.2025.112780

Maher Ali Rusho , A.M. Ahmad , Prakash Kanjariya , M. Manjula , Rishiv Kalia , D.S. Jayalakshmi , Shaxnoza Saydaxmetova , Gargi Sangwan , Ahmed M. Naglah

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引用次数: 0

摘要

在目前的工作中，t -石墨烯（TGR）是一种具有四方对称的碳，由于其特殊的电学特性，被评估为铯离子电池（cib）的潜在阳极纳米材料。DFT用于评估TGR的粘附行为、电荷输运和阳极属性。目前的研究确定了Cs原子粘附在TGR上的最有利位置，揭示了桥位和八角形空心位具有显著的粘附能力，其能量约为- 1.66 eV。从Cs原子到TGR的电荷输运量显著（约0.64 (Hirshfeld)）。cib的比容量非常大，达到549.18 mAh/g左右，而Cs的平均OCV为0.48 V。因此，假设TGR能够作为一种超高容量的阳极纳米材料在cib中使用。

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T-graphene monolayer as high-performance anode for Cs-ion batteries: A DFT study

Within the current work, T-graphene (TGR), a form of carbon with tetragonal symmetry, was evaluated as a potential anodic nanomaterial for cesium ion batteries (CIBs) because of its exceptional electrical characteristics. The DFT was used for the sake of assessing the behaviour of adhesion, the transport of charges, and anodic attributes of TGR. The current research identified the most favourable sites for the adhesion of Cs atoms onto TGR, revealing that the bridge site and octagonal hollow site demonstrated significant adhesion capabilities, with an energy of approximately −1.66 eV. A notable amount of charge transport (about 0.64 (Hirshfeld)) occurred from Cs atoms to the TGR. The specific capacity for CIBs was substantially great, reaching around 549.18 mAh/g, while the average OCV for Cs was 0.48 V. Consequently, it is posited that TGR is capable of serving as a superhigh-capacity anodic nanomaterial in CIBs.

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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.