The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach

• Published in: Theoretical chemistry accounts Vol. 142; no. 12
• Main Authors: Saadh, Mohamed J., Abbood, Manal A., Lagum, Abdelmajeed Adam, Kumar, Anjan, Hadrawi, Salema K., Shather, A. H., Kadhim, Ali Abdulhasan, Majdi, Ali
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.12.2023; Springer Nature B.V
• Subjects: Anodes; Atomic/Molecular Structure and Spectra; Battery cycles; Chemistry; Chemistry and Materials Science; Density functional theory; Diffusion barriers; Electrical resistivity; Electrode materials; Energy technology; First principles; Inorganic Chemistry; Metallicity; Monolayers; Open circuit voltage; Organic Chemistry; Physical Chemistry; Sodium; Sodium diffusion; Sodium-ion batteries; Storage capacity; Theoretical and Computational Chemistry; S monolayer; Diffusion barrier; B; Open-circuit voltage; Anode; Sodium-ion batteries
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-023-03070-0

Electrode materials with appropriate mechanical, electronic and structural attributes are prerequisites for next generation renewable energy technology. An essential stage in development of batteries to achieve superior performance is selecting an appropriate anode material. In this research, application of B 3 S monolayer for anode materials has been investigated employing first-principles-based DFT. For B 3 S monolayer, as an anode material, it is anticipated to have high performance with a low sodium diffusion barrier (E a  < 0.45 eV), low open-circuit voltage (OCV∼0.12 V), and high storage capacity (1855 mA h g −1 ). In addition, metallicity of B 3 S monolayer has been maintained at the end of Na adsorption, which reveals a favorable battery operating cycle and electrical conductivity. Our findings elucidate that these outstanding attributes cause B 3 S monolayer to be an attractive option for anode materials in sodium-ion batteries (NIBs).