Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries

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Khossossi, NabilUppsala universitet,Institutionen för fysik och astronomi,Moulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco (author)

Ab initio study of a 2D h-BAs monolayer : a promising anode material for alkali-metal ion batteries

Article/chapterEnglish2019

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2019
ROYAL SOC CHEMISTRY,2019
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LIBRIS-ID:oai:DiVA.org:kth-259418
https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-259418URI
https://doi.org/10.1039/c9cp03242hDOI
https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-394052URI

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Language:English
Summary in:English

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QC 20190924
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.

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NATURVETENSKAP Kemi Materialkemi hsv//swe
NATURAL SCIENCES Chemical Sciences Materials Chemistry hsv//eng
NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng

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Banerjee, AmitavaKTH,Tillämpad materialfysik,Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden(Swepub:kth)u1etpq5t (author)
Benhouria, YounesMoulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco. (author)
Essaoudi, IsmailUppsala universitet,Institutionen för fysik och astronomi,Moulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco (author)
Ainane, AbdelmajidUppsala universitet,Materialteori,Moulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco;Max Planck Inst Phys Complexer Syst, NothnitzerStr 38, D-01187 Dresden, Germany(Swepub:uu)abdai143 (author)
Ahuja, RajeevUppsala universitet,KTH,Tillämpad materialfysik,Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, S-75120 Uppsala, Sweden.,Materialteori,Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden(Swepub:uu)rajeeva (author)
Uppsala universitetInstitutionen för fysik och astronomi (creator_code:org_t)

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In:Physical Chemistry, Chemical Physics - PCCP: ROYAL SOC CHEMISTRY21:33, s. 18328-183371463-90761463-9084

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NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Materials Chemis ...

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By the university: Royal Institute of Technology; Uppsala University

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