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dc.contributor.authorSevik, Cem
dc.contributor.authorÇakır, Deniz
dc.descriptionWOS: 000473312000001en_US
dc.description.abstractUsing first-principles calculations, we evaluate the electrochemical performance of heterostructures made up of Ti2CO2 and chemically modified graphene for Li batteries. We find that heteroatom doping and molecule intercalation have a significant impact on the storage capacity and Li migration barrier energies. While N and S doping do not improve the storage capacity, B doping together with molecule interaction make it possible to intercalate two layers of Li, which stick separately to the surface of Ti2CO2 and B-doped graphene. The calculated diffusion-barrier energies (E-diff), which are between 0.3 and 0.4 eV depending on Li concentration, are quite promising for fast charge and discharge rates. Besides, the predicted E-diff as much as 2 eV for the diffusion of the Li atom from the Ti2CO2 surface to the B-doped graphene surface significantly suppresses the interlayer Li migration, which diminishes the charge and discharge rates. The calculated volume and lattice parameter changes indicate that Ti2CO2/graphene hybrid structures exhibit cyclic stability against Li loading and unloading. Consequently, first-principles calculations we perform evidently highlight the favorable effect of molecular intercalation on the capacity improvement of ion batteries.en_US
dc.description.sponsorshipUniversity of North Dakota Early Career Award [20622-4000-02624]; ND EPSCoR through NSF [OIA-1355466]; TUBITAK [116F080]; BAGEP Award of the Science Academy; U.S. Department of Energy, Office of Science [DE-AC02-06CH11357]; WOS program [192070]en_US
dc.description.sponsorshipComputer resources used in this work are provided by Computational Research Center (HPC-Linux cluster) at University of North Dakota, the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, and the National Center for High Performance Computing (UHeM) of Istanbul Technical University. A part of this work is supported by University of North Dakota Early Career Award (Grant No. 20622-4000-02624). We also acknowledge financial support from ND EPSCoR through NSF Grant OIA-1355466. C. S. acknowledges the support from the TUBITAK (116F080) and the BAGEP Award of the Science Academy. This work is performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under Contract No. DE-AC02-06CH11357. C. S. acknowledges the support from the WOS (192070) program to attend program review meetings providing valuable discussion opportunities regarding this study.en_US
dc.publisherAmer Physical Socen_US
dc.titleTailoring Storage Capacity and Ion Kinetics in Ti2CO2/Graphene Heterostructures by Functionalization of Grapheneen_US
dc.relation.journalPhysical Review Applieden_US
dc.contributor.departmentAnadolu Üniversitesi, Mühendislik Fakültesi, Makine Mühendisliği Bölümüen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorSevik, Cem

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