Mo2C as a high capacity anode material: a first-principles study

dc.citation.epage6035en_US
dc.citation.issueNumber16en_US
dc.citation.spage6029en_US
dc.citation.volumeNumber4en_US
dc.contributor.authorÇakir, D.en_US
dc.contributor.authorSevik, C.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorPeeters, F. M.en_US
dc.date.accessioned2018-04-12T10:47:45Z
dc.date.available2018-04-12T10:47:45Z
dc.date.issued2016en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractThe adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g-1 by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications.en_US
dc.description.provenanceMade available in DSpace on 2018-04-12T10:47:45Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 179475 bytes, checksum: ea0bedeb05ac9ccfb983c327e155f0c2 (MD5) Previous issue date: 2016en
dc.identifier.doi10.1039/c6ta01918hen_US
dc.identifier.issn2050-7488
dc.identifier.urihttp://hdl.handle.net/11693/36667
dc.language.isoEnglishen_US
dc.publisherRoyal Society of Chemistryen_US
dc.relation.isversionofhttps://doi.org/10.1039/c6ta01918hen_US
dc.source.titleJournal of Materials Chemistry Aen_US
dc.subjectAdsorptionen_US
dc.subjectAnodesen_US
dc.subjectAtomsen_US
dc.subjectCharge transferen_US
dc.subjectElectrodesen_US
dc.subjectLithiumen_US
dc.subjectMetal ionsen_US
dc.subjectMetalsen_US
dc.subjectMonolayersen_US
dc.subjectAdsorption energiesen_US
dc.subjectCyclic stabilityen_US
dc.subjectElectronic conductionen_US
dc.subjectFirst principles methoden_US
dc.subjectFirst-principles studyen_US
dc.subjectHigh capacity anodeen_US
dc.subjectMultilayer adsorptionen_US
dc.subjectStorage capacityen_US
dc.subjectMolybdenumen_US
dc.titleMo2C as a high capacity anode material: a first-principles studyen_US
dc.typeArticleen_US

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