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Antimonene Allotrop...
Antimonene Allotropes alpha- and beta-Phases as Promising Anchoring Materials for Lithium-Sulfur Batteries
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- Singh, Deobrat (författare)
- Uppsala universitet,Materialteori
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- Gupta, Sanjeev K. (författare)
- St Xaviers Coll, Computat Mat & Nanosci Grp, Dept Phys & Elect, Ahmadabad 380009, Gujarat, India.
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- Hussain, Tanveer (författare)
- Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia.;Univ Queensland, Sch Chem Engn, Brisbane, Qld 4072, Australia.
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- Sonvane, Yogesh (författare)
- Sardar Vallabhbhai Natl Inst Technol, Dept Phys, Appl Mat Lab, Surat 395007, India.
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- Gajjar, P. N. (författare)
- Gujarat Univ, Univ Sch Sci, Dept Phys, Ahmadabad 380009, Gujarat, India.
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- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,Materialteori,Indian Inst Technol Ropar, Dept Phys, Rupnagar 140001, Punjab, India.
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(creator_code:org_t)
- 2021-05-07
- 2021
- Engelska.
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Ingår i: Energy & Fuels. - : American Chemical Society (ACS). - 0887-0624 .- 1520-5029. ; 35:10, s. 9001-9009
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://pubs.acs.org...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
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- In a quest to mitigate the undesirable shuttling effect that hampers the performance of Li-S batteries, we adopted first-principles calculations to study the anchoring mechanism of lithium polysulfides on antimonene phases, i.e., alpha-Sb and beta-Sb. The anchoring mechanisms of LiPSs on alpha-Sb and beta-Sb were studied through calculations of binding energy, charge transfer, and vertical binding distances from the monolayer to LiPSs. The results indicated that pristine alpha-Sb and beta-Sb showed significant physisorption/chemisorption interactions toward LiPSs due to the considerable E-b, values (0.71-1.68 and 0.96-2.07 eV, respectively). Meanwhile, with single Sb vacancy, the binding strength was enhanced (0.83-2.91 eV) for the beta-Sb monolayer. Furthermore, we substituted the Sb atom with the Sn/Te atom and found stronger E-b (1.32 5.69 and 0.45-4.81 eV). All these bindings of LiPSs were much stronger than their interactions with those of electrolytes (DME/DOL) (E-b values: 0.20-1.16 and 0.17-1.07 eV). Also, we investigated the redistribution of electrons and the influence of electronic states near the Fermi level in DOS for LiPSs on alpha-Sb and beta-Sb. Our findings suggest that pristine and defected beta-Sb monolayers could be an excellent anchoring material for Li-S batteries.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
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