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Inquisitive Geometric Sites in h-BN Monolayer for Alkali Earth Metal Ion Batteries
SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India.
St Xaviers Coll, Dept Phys, Computat Mat & Nanosci Grp, Ahmadabad 380009, Gujarat, India.
SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India.
Univ Osijek, Dept Phys, Osijek 31000, Croatia.
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2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 32, p. 19340-19346Article in journal (Refereed) Published
Abstract [en]

Electrochemical energy storage has been at the center of interest over the past years due to the ever-faster technological development and the need for high-capacity batteries with high voltages and energy densities. Alkali batteries show the greatest potential for improving current characteristics, and this work examines several hexagonal boron nitride configurations as electrodes for ion batteries. First-principles calculations based on density functional theory have been used to study structural, electronic, and electro-chemical properties of a graphenelike hexagonal boron nitride (h-BN) monolayer for various point defects. The maximum theoretical capacities for alkali earth metal ions adsorbed on the h-B9N8 monolayer are 762.264, 371.698, and 127.044 mAh/g, and average electrode potentials are 0.188, 0.009, and 5.735 V for the adsorption of Li+, Na+, and K+, respectively. Studied structures have been explored for the use as anode materials to hold alkali metal ions, namely, Li+, K+, and Na+, and we have found that for some cases, the alkali metal-h-BN structure shows metallic character, which leads to good electrical conductivity, without the change of structural geometry. Our results show that studied materials have characteristics suitable for the electrode-based ion batteries.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 123, no 32, p. 19340-19346
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Materials Chemistry Physical Chemistry
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URN: urn:nbn:se:uu:diva-393734DOI: 10.1021/acs.jpcc.9b04498ISI: 000481568900011OAI: oai:DiVA.org:uu-393734DiVA, id: diva2:1355541
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Swedish Research CouncilSwedish Energy AgencySwedish InstituteStandUpAvailable from: 2019-09-30 Created: 2019-09-30 Last updated: 2019-09-30Bibliographically approved

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Ahuja, Rajeev

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