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Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. Moulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco.ORCID iD: 0000-0002-3914-4162
Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.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
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. Moulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco.ORCID iD: 0000-0002-3914-4162
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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
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-394052DOI: 10.1039/c9cp03242hISI: 000482471400031PubMedID: 31397457OAI: oai:DiVA.org:uu-394052DiVA, id: diva2:1357701
Funder
Swedish Research Council, dnr-348-2011-7264Swedish Research Council, URAC: 08Swedish Research Council, 2016-06014Available from: 2019-10-04 Created: 2019-10-04 Last updated: 2019-10-04Bibliographically approved

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Ainane, AbdelmajidAhuja, Rajeev

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