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Ab initio study of ...
Ab initio study of a 2D h-BAs monolayer : a promising anode material for alkali-metal ion batteries
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- Khossossi, Nabil (författare)
- Uppsala universitet,Institutionen för fysik och astronomi,Moulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco
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- Banerjee, Amitava (författare)
- KTH,Tillämpad materialfysik,Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden
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- Benhouria, Younes (författare)
- Moulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco.
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- Essaoudi, Ismail (författare)
- Uppsala universitet,Institutionen för fysik och astronomi,Moulay Ismail Univ, Fac Sci, Dept Phys, LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco
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- Ainane, Abdelmajid (författare)
- Uppsala 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
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- Ahuja, Rajeev (författare)
- Uppsala 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
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(creator_code:org_t)
- 2019
- 2019
- Engelska.
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : ROYAL SOC CHEMISTRY. - 1463-9076 .- 1463-9084. ; 21:33, s. 18328-18337
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- 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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