Theoretical investigation of lithium adsorption, diffusion and coverage on MX2 (M = Mo, W; X = O, S, Se, Te) monolayers

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dc.authoridErsan, Fatih/0000-0003-0049-105X
dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorErsan, F.
dc.contributor.authorOzaydin, H. D.
dc.contributor.authorGokoglu, G.
dc.contributor.authorAkturk, E.
dc.date.accessioned2024-09-29T15:55:03Z
dc.date.available2024-09-29T15:55:03Z
dc.date.issued2017
dc.departmentKarabük Üniversitesien_US
dc.description.abstractIt is important to improve the high-efficient anode materials for Li batteries, which require the large capacity, high stability and mobility. In this work, we present the adsorption and diffusion properties of lithium atom on MX2 (M = Mo, W; X = O, S, Se, Te) transition metal dichalcogenide structures using first principles calculations within density functional theory. All the MX2 systems considered are semiconductor in bare state with band gaps between 0.93 eV (MoO2) and 1.79 eV (WS2). They turn into metal upon single Li adsorption. Li atom is adsorbed on MoO2 and WO2 rather stronger than other systems. The energy barrier for diffusion of single Li on MX2 varies between 0.15 eV and 0.28 eV which are lower or comparable to that of graphene or silicene. Two Li atoms are preferably adsorbed on MX2 monolayer symmetrically at opposite sides with high adsorption energy. The increasing number of Li atoms does not remarkably affect the adsorption energy per Li atom. This can be attributed to that Li atoms do not accumulate on certain regions of the surface. The systems under investigation provide insights into exploring electronic properties which are rather adequate for possible applications in Li-ion batteries. (C) 2017 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipAdnan Menderes University [FEF-16016]en_US
dc.description.sponsorshipComputing resources used in this work were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). This research was supported by the Research Fund of the Adnan Menderes University under Project No. FEF-16016.en_US
dc.identifier.doi10.1016/j.apsusc.2017.07.004
dc.identifier.endpage306en_US
dc.identifier.issn0169-4332
dc.identifier.issn1873-5584
dc.identifier.scopus2-s2.0-85023609530en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage301en_US
dc.identifier.urihttps://doi.org/10.1016/j.apsusc.2017.07.004
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4419
dc.identifier.volume425en_US
dc.identifier.wosWOS:000410609400039en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofApplied Surface Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectLithium ion batteriesen_US
dc.subjectDensity functional theoryen_US
dc.subjectMetalm dichalcogenidesen_US
dc.titleTheoretical investigation of lithium adsorption, diffusion and coverage on MX2 (M = Mo, W; X = O, S, Se, Te) monolayersen_US
dc.typeArticleen_US

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