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Density Functional Theory Analysis of the Impact of Boron Concentration and Surface Oxidation in Boron-Doped Graphene for Sodium and Aluminum Storage

Authors :
Ritopečki, Milica S.
Skorodumova, Natalia V.
Dobrota, Ana S.
Pašti, Igor A.
Ritopečki, Milica S.
Skorodumova, Natalia V.
Dobrota, Ana S.
Pašti, Igor A.
Publication Year :
2023

Abstract

Graphene is thought to be a promising material for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how the boron doping of graphene can alter its reactivity, electrical conductivity and potential application for sodium and aluminum storage, with an emphasis on novel metal-ion batteries. Using Density Functional Theory calculations, we investigate both the influence of boron concentration and the oxidation of the material on the mentioned properties. It is demonstrated that the presence of boron in graphene increases its reactivity towards atomic hydrogen and oxygen-containing species; in other words, it makes B-doped graphene more prone to oxidation. Additionally, the presence of these surface functional groups significantly alters the type and strength of the interaction of Na and Al with the given materials. Boron-doping and the oxidation of graphene is found to increase the Na storage capacity of graphene by a factor of up to four, and the calculated sodiation potentials indicate the possibility of using these materials as electrode materials in high-voltage Na-ion batteries.<br />Godkänd;2024;Nivå 0;2024-02-09 (signyg);Funder: Serbian Ministry of Science, Technological Development, and Innovations (451-03-47/2023-01/200146); Serbian Academy of Sciences and Arts (F-190);Full text license: CC BY

Details

Database :
OAIster
Notes :
application/pdf, English
Publication Type :
Electronic Resource
Accession number :
edsoai.on1428115884
Document Type :
Electronic Resource
Full Text :
https://doi.org/10.3390.c9040092