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Stacked Si2BN monolayers as ultra-high-capacity anode material for divalent Mg-ion batteries
Hindustan Inst Technol & Sci, Ctr Clean Energy & Nano Convergence, Chennai 603103, Tamil Nadu, India..
Indian Inst Technol, Dept Aerosp Engn, Kanpur, Uttar Pradesh, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Indian Inst Technol, Dept Phys, Rupnagar 140001, Punjab, India..ORCID iD: 0000-0003-1231-9994
Univ Queensland, Sch Chem Engn, Brisbane, Qld 4072, Australia.;Univ New England, Sch Sci & Technol, Armidale, NSW 2351, Australia..
2022 (English)In: FlatChem, ISSN 2452-2627, Vol. 36, article id 100444Article in journal (Refereed) Published
Abstract [en]

In pursuit of developing next-generation energy storage systems, there has been increasing effort in multivalent rechargeable batteries, such as magnesium-ion batteries (MgIBs). Non-toxicity, earth abundance, and high storage capacity due to their divalent nature make MgIBs an ideal alternative to the existing lithium-ion batteries (LIBs). However, exploring efficient electrode materials capable of storing large quantities of Mg ions is one of the biggest challenges in actualizing MgIBs. Here first-principles density functional theory (DFT) simulations are employed to explore the potential of Si2BN monolayers as a novel anode material for MgIBs. We find that under the maximum coverage effect, the stacked Si2BN could attain a specific capacity of 359.94 mAh g-1, which further enhances to 1418.45 mAh g-1 with a defect concentration of 12 %. The open-circuit voltages fall in the ranges of 0.42-0.46 V and 0.88-0.98 V for the pristine and defected Si2BN, respectively. Diffusion barrier calculations reveal that Mg ions diffuse 125 times faster on pristine Si2BN than the defected one. Our simulations determine that the electronic structures, binding mechanism, equilibrium cell voltages, ionic mobilities, and thermal stabilities of stacked Si2BN make it an excellent anode material for MgIBs.

Place, publisher, year, edition, pages
Elsevier, 2022. Vol. 36, article id 100444
Keywords [en]
Multivalent, Binding, Open -circuit voltage, Storage capacity, Ionic mobility
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-493394DOI: 10.1016/j.flatc.2022.100444ISI: 000897554900003OAI: oai:DiVA.org:uu-493394DiVA, id: diva2:1726757
Funder
Swedish Research Council, VR-2016-06014Swedish Research Council, VR-2020-04410Available from: 2023-01-13 Created: 2023-01-13 Last updated: 2023-01-13Bibliographically approved

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Ahuja, Rajeev

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