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Global Minima Search for Sodium- and Magnesium-Adsorbed Polymorphic Borophene

Vishnubhotla, V and Kabiraj, A and Bhattacharyya, AJ and Mahapatra, S (2022) Global Minima Search for Sodium- and Magnesium-Adsorbed Polymorphic Borophene. In: Journal of Physical Chemistry C, 126 (20). pp. 8605-8614.

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Official URL: https://doi.org/10.1021/acs.jpcc.2c02727


Monolayer allotropes of boron (borophene) are being explored extensively for alkali-ion battery anode materials due to their metallicity and ultralow molar mass. However, the inherited polymorphism of borophene has made the alkali-ion adsorption mechanisms abstruse. Previous computational studies rely on the uniform-adsorption model, which fails to capture the adsorption-induced phase change in borophene and thus predicts nonrealistic values of the specific capacity. Here, we employ ab initio global-minima-search techniques to gain atomistic insights into the polymorphism-driven sodium- and magnesium-ion binding process. Our well-designed computational method combines two different search techniques. It reveals different nonidealities (e.g., bond cleavage, electroplating, phase transition, etc.), which may assist the future experimental efforts on polymorphic borophene. In contrast to earlier reports, our study finds borophene to be an outstanding candidate for Mg-ion batteries (specific capacity of 3648.54 mAh/g) but not so promising for Na-ion storage due to relatively high formation energies (+0.09 eV/atom) of Na-B compounds and phase deformation upon adsorption.

Item Type: Journal Article
Publication: Journal of Physical Chemistry C
Publisher: American Chemical Society
Additional Information: The copyright for this article belongs to the American Chemical Society
Keywords: Anodes; Metal ions; Polymorphism; Sodium compounds; Sodium-ion batteries, Adsorption mechanism; Alkali ion; Anode material; Battery anodes; Global minimum; Ion adsorption; Ion batteries; Metallicities; Search technique; Specific capacities, Adsorption
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Electrical Sciences > Electronic Systems Engineering (Formerly Centre for Electronic Design & Technology)
Date Deposited: 29 Jun 2022 10:22
Last Modified: 29 Jun 2022 10:22
URI: https://eprints.iisc.ac.in/id/eprint/74104

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