Nb-based MXenes for Li-ion battery applications

dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
dc.contributor.authorZhu, Jiajie
dc.contributor.authorChroneos, Alexander
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.institutionDepartment of Materials; Imperial College London SW7 United Kingdom
dc.contributor.institutionFaculty of Engineering and Computing, Coventry University, Coventry CV1 5FB, United Kingdom
dc.date.accessioned2015-12-13T10:57:22Z
dc.date.available2015-12-13T10:57:22Z
dc.date.issued2015-11-16
dc.date.published-online2015-11-16
dc.date.published-print2015-12
dc.description.abstractLi-ion batteries depend critically on the stability and capacity of the electrodes. In this respect the recently synthesized two-dimensional MXenes are promising materials, as they combine an excellent Li-ion capacity with very high charging rates. We employ density functional theory to investigate the impact of Li adsorption on the structural and electronic properties of monolayer Nb2C and Nb2CX2. The Li ions are predicted to migrate easily on the pristine MXene due to a diffusion barrier of only 36 meV, whereas larger diffusion barriers are obtained for the functionalized MXenes.
dc.eprint.versionPost-print
dc.identifier.citationNb-based MXenes for Li-ion battery applications 2015, 9999 (9999):n/a physica status solidi (RRL) - Rapid Research Letters
dc.identifier.doi10.1002/pssr.201510358
dc.identifier.issn18626254
dc.identifier.journalphysica status solidi (RRL) - Rapid Research Letters
dc.identifier.urihttp://hdl.handle.net/10754/583821
dc.language.isoen
dc.publisherWiley
dc.relation.urlhttp://doi.wiley.com/10.1002/pssr.201510358
dc.rightsThis is the peer reviewed version of the following article: Zhu, J., Chroneos, A. and Schwingenschlögl, U. (2015), Nb-based MXenes for Li-ion battery applications. Phys. Status Solidi RRL., which has been published in final form at http://doi.wiley.com/10.1002/pssr.201510358. This article may be used for non-commercial purposes in accordance With Wiley Terms and Conditions for self-archiving.
dc.subjectNb2C
dc.subjectMXene
dc.subjectniobium
dc.subjectLi-ion batteries
dc.subjectelectrodes
dc.subjectfirst principles
dc.subjecttwo-dimensional materials
dc.titleNb-based MXenes for Li-ion battery applications
dc.typeArticle
display.details.left<span><h5>Type</h5>Article<br><br><h5>Authors</h5><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0002-1930-7884&spc.sf=dc.date.issued&spc.sd=DESC">Zhu, Jiajie</a> <a href="https://orcid.org/0000-0002-1930-7884" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.author=Chroneos, Alexander,equals">Chroneos, Alexander</a><br><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0003-4179-7231&spc.sf=dc.date.issued&spc.sd=DESC">Schwingenschlögl, Udo</a> <a href="https://orcid.org/0000-0003-4179-7231" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><br><h5>KAUST Department</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Computational Physics and Materials Science (CPMS),equals">Computational Physics and Materials Science (CPMS)</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Material Science and Engineering Program,equals">Material Science and Engineering Program</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Physical Science and Engineering (PSE) Division,equals">Physical Science and Engineering (PSE) Division</a><br><br><h5>Online Publication Date</h5>2015-11-16<br><br><h5>Print Publication Date</h5>2015-12<br><br><h5>Date</h5>2015-11-16</span>
display.details.right<span><h5>Abstract</h5>Li-ion batteries depend critically on the stability and capacity of the electrodes. In this respect the recently synthesized two-dimensional MXenes are promising materials, as they combine an excellent Li-ion capacity with very high charging rates. We employ density functional theory to investigate the impact of Li adsorption on the structural and electronic properties of monolayer Nb2C and Nb2CX2. The Li ions are predicted to migrate easily on the pristine MXene due to a diffusion barrier of only 36 meV, whereas larger diffusion barriers are obtained for the functionalized MXenes.<br><br><h5>Citation</h5>Nb-based MXenes for Li-ion battery applications 2015, 9999 (9999):n/a physica status solidi (RRL) - Rapid Research Letters<br><br><h5>Publisher</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.publisher=Wiley,equals">Wiley</a><br><br><h5>Journal</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.journal=physica status solidi (RRL) - Rapid Research Letters,equals">physica status solidi (RRL) - Rapid Research Letters</a><br><br><h5>DOI</h5><a href="https://doi.org/10.1002/pssr.201510358">10.1002/pssr.201510358</a><br><br><h5>Additional Links</h5>http://doi.wiley.com/10.1002/pssr.201510358</span>
kaust.personZhu, Jiajie
kaust.personSchwingenschlögl, Udo
orcid.authorZhu, Jiajie::0000-0002-1930-7884
orcid.authorChroneos, Alexander
orcid.authorSchwingenschlögl, Udo::0000-0003-4179-7231
orcid.id0000-0003-4179-7231
orcid.id0000-0002-1930-7884
refterms.dateFOA2016-11-16T00:00:00Z
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