KAUST DepartmentComputational Physics and Materials Science (CPMS)
Functional Nanomaterials and Devices Research Group
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2017-07-27
Print Publication Date2017-07-24
Permanent link to this recordhttp://hdl.handle.net/10754/625285
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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.
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.
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
JournalApplied Physics Letters