Functionalized NbS2 as cathode for Li- and Na-ion batteries

Handle URI:
http://hdl.handle.net/10754/625285
Title:
Functionalized NbS2 as cathode for Li- and Na-ion batteries
Authors:
Zhu, Jiajie ( 0000-0002-1930-7884 ) ; Alshareef, Husam N. ( 0000-0001-5029-2142 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Cathodes 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Zhu 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.
Publisher:
AIP Publishing
Journal:
Applied Physics Letters
Issue Date:
27-Jul-2017
DOI:
10.1063/1.4985694
Type:
Article
ISSN:
0003-6951; 1077-3118
Sponsors:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
Additional Links:
http://aip.scitation.org/doi/10.1063/1.4985694
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorZhu, Jiajieen
dc.contributor.authorAlshareef, Husam N.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2017-08-03T11:56:25Z-
dc.date.available2017-08-03T11:56:25Z-
dc.date.issued2017-07-27en
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.en
dc.identifier.issn0003-6951en
dc.identifier.issn1077-3118en
dc.identifier.doi10.1063/1.4985694en
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.en
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).en
dc.publisherAIP Publishingen
dc.relation.urlhttp://aip.scitation.org/doi/10.1063/1.4985694en
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.en
dc.titleFunctionalized NbS2 as cathode for Li- and Na-ion batteriesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalApplied Physics Lettersen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionCollege of Materials Science and Engineering, Shenzhen University, Nanhai Ave 3688, ShenZhen, Guangdong 518060, People's Republic of Chinaen
kaust.authorZhu, Jiajieen
kaust.authorAlshareef, Husam N.en
kaust.authorSchwingenschlögl, Udoen
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