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Exploring the Possi...
Exploring the Possibility of beta-Phase Arsenic-Phosphorus Polymorph Monolayer as Anode Materials for Sodium-Ion Batteries
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- Khossossi, Nabil (författare)
- Uppsala universitet,Materialteori,Moulay Ismail Univ, Lab Phys Mat & Modelisat Syst, Fac Sci, Dept Phys LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco.
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- Shukla, Vivekanand, 1988 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology,Chalmers Univ Technol, Dept Microtechnol & Nanosci MC2, SE-41296 Gothenburg, Sweden.
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- Benhouria, Y. (författare)
- Moulay Ismail Univ, Lab Phys Mat & Modelisat Syst, Fac Sci, Dept Phys LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco.
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- Essaoudi, I. (författare)
- Moulay Ismail Univ, Lab Phys Mat & Modelisat Syst, Fac Sci, Dept Phys LP2MS,Unite Associee CNRST URAC 08, BP 11201, Meknes, Morocco.
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- Ainane, A. (författare)
- Moulay Ismail Univ, Lab Phys Mat & Modelisat Syst, 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, 1965- (författare)
- KTH,Egenskaper,Uppsala universitet,Uppsala University,Kungliga Tekniska Högskolan (KTH),Royal Institute of Technology (KTH),Materialteori,Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.
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- Babu, G. (författare)
- Rice University,Rice Univ, Dept Mat Sci & NanoEngn, 6100 Main St, Houston, TX 77005 USA.
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- Ajayan, P. M. (författare)
- Rice University,Rice Univ, Dept Mat Sci & NanoEngn, 6100 Main St, Houston, TX 77005 USA.
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(creator_code:org_t)
- 2020-06-16
- 2020
- Engelska.
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Ingår i: Advanced Theory and Simulations. - : Wiley-VCH Verlag. - 2513-0390. ; 3:8
- 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://research.cha...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Graphite anode have shown commercial success for over two decades, since the start of their use in commercial Li-ion batteries, due to their high practical specific capacity, conductivity, and low lithiation potential. Graphite is to a large extent thermodynamically unfavorable for sodium-ion intercalation and thus limits advancement in Na-ion batteries. In this work, a beta-phase arsenic-phosphorus monolayer is studied, which has recently been predicted to have semiconducting behavior and to be dynamically stable. First-principles calculations based on density functional theory are used to explore the role of beta-AsP monolayer as a negative electrode for Na-ion batteries. Cohesive energy, phonon spectrum, and molecule dynamics simulations confirm the thermodynamic stability and the possibility of experimentally synthesizing this material. The Na-ion adsorption-energies are found to be high (>-1.2 eV) on both sides (As- and P-side). The ultra-fast energy barriers for Na (0.046/0.053 V) over both sides imply high diffusion of Na-ions on the surfaces of beta-AsP. During the evaluation of Na-ion anode performance, the fully sodiated state is found to be Na2AsP, which yields a high theoretical-specific capacity of 506.16 mAh g(-1)and low average sodiation potential of 0.43 V versus Na/Na+.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Nanoteknik -- Nanoteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Nano-technology -- Nano-technology (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- 2D materials
- energy storage
- Na-ion batteries
- polymorph monolayers
- Anodes
- Arsenic
- Calculations
- Density functional theory
- Graphite
- Lithium-ion batteries
- Metal ions
- Monolayers
- Phonons
- Phosphorus
- Synthesis (chemical)
- Anode performance
- Cohesive energies
- First-principles calculation
- Molecule dynamics simulation
- Negative electrode
- Semiconducting behavior
- Specific capacities
- Sodium-ion batteries
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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