Unveiling the potential of graphene and graphyne electrodes in lithium-ion batteries: A DFT modeling approach

• Type: Article in International Scientific Journal
• Date: 2024

Authors

Dias, RE (Author) Other; Magalhaes, AL (Author) FCUP

Journal

Title: Computational and Theoretical Chemistry

Vol. 1233

ISSN: 2210-271X

Publisher: Elsevier

Indexing

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Other information

Authenticus ID: P-00Z-XG9

DOI: 10.1016/j.comptc.2024.114494

Abstract (EN): Carbon nanomaterials have emerged as highly promising candidates for developing innovative electrode designs in lithium-ion batteries (LIBs) over the past few decades. In this theoretical study, several functionalized forms of graphene and graphyne are analyzed as electrodes in LIBS through density functional theory (DFT) calculations. Exploration of their electronic properties has been carried out to investigate the feasibility of incorporating a diverse range of substituents, including fluorine, chlorine, carbonyl, hydroxyl, amino, nitrile, and nitro groups, into carbon nanomaterials. A strong correlation between the predicted redox potentials of the substituted compounds and their electron affinity was established, enabling the use of a less computationally intensive methodology. The results clearly demonstrate that the nature, number, and relative positioning of the substituents play a decisive role in determining the electrode properties. Notably, the nitro and carbonyl functional groups resulted in the most promising enhancements to the potential of both graphene and graphyne electrodes.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6