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Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries
Moulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco.;Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, S-75120 Uppsala, Sweden..ORCID iD: 0000-0002-3914-4162
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-3548-133X
Moulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco..ORCID iD: 0000-0003-1356-7535
Moulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco.;Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, S-75120 Uppsala, Sweden..
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2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 33, p. 18328-18337Article in journal (Refereed) Published
Abstract [en]

The selection of a suitable two dimensional anode material is one of the key steps in the development of alkali metal ion batteries to achieve superior performance with an ultrahigh rate of charging/discharging capability. Here, we have used state of the art density functional theory (DFT) to explore the feasibility of two dimensional (2D) honeycomb boron arsenide (h-BAs) as a potential anode for alkali-metal (Li/Na/K)-ion batteries. The structural and dynamic stability has been confirmed from the formation energy and the non-negative phonon frequency. The h-BAs monolayer exhibits negative adsorption-energy values of -0.422, -0.321 and -0.814 eV, for the Li, Na, and K-ions, respectively. Subsequently, during the charging process the adsorption-energy increases considerably without an energy-barrier when any of the A-atoms achieve a crucial distance (similar to 8 angstrom). In addition, it has been observed that insertion of the mono alkali metal atom into the h-BAs surface results in the semi-conducting nature of the monolayer being transformed into a metallic-state. The low energy barriers for Li (0.522 eV), Na (0.248), and K (0.204 eV) active ion migration imply high diffusion over the h-BAs surface, hence suggesting it has a high charge/discharge capability. Moreover, we have obtained low average operating voltages of 0.49 V (Li), 0.35 V (Na) and 0.26 V (K) and high theoretical capacities of 522.08 mA h g(-1) (for Li and Na) and 209.46 mA h g(-1) (for K) in this study. The aforementioned findings indicate that a h-BAs monolayer could be a promising anode material in the search for low cost and high performance alkali metal ion batteries.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2019. Vol. 21, no 33, p. 18328-18337
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Materials Chemistry
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URN: urn:nbn:se:kth:diva-259418DOI: 10.1039/c9cp03242hISI: 000482471400031PubMedID: 31397457Scopus ID: 2-s2.0-85071496044OAI: oai:DiVA.org:kth-259418DiVA, id: diva2:1353958
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QC 20190924

Available from: 2019-09-24 Created: 2019-09-24 Last updated: 2019-09-24Bibliographically approved

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Banerjee, AmitavaAhuja, Rajeev

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