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dc.contributor.authorZhu, Jiajie
dc.contributor.authorAlshareef, Husam N.
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2017-08-03T11:56:25Z
dc.date.available2017-08-03T11:56:25Z
dc.date.issued2017-07-27
dc.identifier.citationZhu J, Alshareef HN, Schwingenschlögl U (2017) Functionalized NbS2 as cathode for Li- and Na-ion batteries. Applied Physics Letters 111: 043903. Available: http://dx.doi.org/10.1063/1.4985694.
dc.identifier.issn0003-6951
dc.identifier.issn1077-3118
dc.identifier.doi10.1063/1.4985694
dc.identifier.urihttp://hdl.handle.net/10754/625285
dc.description.abstractCathodes of Li- and Na-ion batteries usually have capacities <200 mAh/g, significantly less than the anodes. Two-dimensional materials can overcome this limitation but suffer from low voltages. In this context, we investigate NbS2 functionalized by O, F, and Cl as a cathode material by first-principles calculations, considering both the conversion and intercalation mechanisms. NbS2O2 shows a higher voltage than NbS2 for both Li and Na, but the voltage decreases drastically for increasing ion coverage. Even higher voltages and favorable dependences on the ion coverage are achieved by F and Cl functionalization. We obtain NbS2F2 and NbS2Cl2 energy densities of 1223 mW h/g and 823 mW h/g for lithiation and 1086 mW h/g and 835 mW h/g for sodiation, respectively. These values are higher than those for most state-of-the-art cathode materials (∼600 mW h/g). In addition, low diffusion barriers enable high cycling rates.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
dc.publisherAIP Publishing
dc.relation.urlhttp://aip.scitation.org/doi/10.1063/1.4985694
dc.rightsThis article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Applied Physics Letters and may be found at http://doi.org/10.1063/1.4985694.
dc.titleFunctionalized NbS2 as cathode for Li- and Na-ion batteries
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentFunctional Nanomaterials and Devices Research Group
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalApplied Physics Letters
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionCollege of Materials Science and Engineering, Shenzhen University, Nanhai Ave 3688, ShenZhen, Guangdong 518060, People's Republic of China
kaust.personZhu, Jiajie
kaust.personAlshareef, Husam N.
kaust.personSchwingenschlögl, Udo
dc.date.published-online2017-07-27
dc.date.published-print2017-07-24


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