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Computational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping

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dc.contributor.authorGalashev, A.
dc.contributor.authorIvanichkina, K.
dc.contributor.authorKatin, K.
dc.contributor.authorMaslov, M.
dc.contributor.authorКатин, Константин Петрович
dc.contributor.authorМаслов, Михаил Михайлович
dc.date.accessioned2024-11-21T17:37:37Z
dc.date.available2024-11-21T17:37:37Z
dc.date.issued2019
dc.description.abstractSilicene is considered to be the most promising anode material for lithium-ion batteries. In this work, we show that transmutation doping makes silicene substantially more suitable for use as an anode material. Pristine and modified bilayer silicene was simulated on a graphite substrate using the classical molecular dynamics method. The parameters of Morse potentials for alloying elements were determined using quantum mechanical calculations. The main advantage of modified silicene is its low deformability during lithium intercalation and its possibility of obtaining a significantly higher battery charge capacity. Horizontal and vertical profiles of the density of lithium as well as distributions of the most significant stresses in the walls of the channels were calculated both in undoped and doped systems with different gaps in silicene channels. The energies of lithium adsorption on silicene, including phosphorus-doped silicene, were determined. High values of the self-diffusion coefficient of lithium atoms in the silicene channels were obtained, which ensured a high cycling rate. The calculations showed that such doping increased the normal stress on the walls of the channel filled with lithium to 67% but did not provoke a loss of mechanical strength. In addition, doping achieved a greater battery capacity and higher charging/discharging rates.
dc.identifier.citationComputational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping / Galashev, A [et al.] // Computation. - 2019. - 7. - № 4. - 10.3390/computation7040060
dc.identifier.doi10.3390/computation7040060
dc.identifier.urihttps://www.doi.org/10.3390/computation7040060
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85078982081&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000505740700016
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/19375
dc.relation.ispartofComputation
dc.titleComputational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping
dc.typeArticle
dspace.entity.typePublication
oaire.citation.issue4
oaire.citation.volume7
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relation.isAuthorOfPublicationc111d069-7969-45a7-9a3e-e187a7a11bf1
relation.isAuthorOfPublication.latestForDiscovery04d8b4a2-cd20-4cb6-87ed-17a7a821d126
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