Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2015-11-16Online Publication Date
2015-11-16Print Publication Date
2015-12Permanent link to this record
http://hdl.handle.net/10754/583821
Metadata
Show full item recordAbstract
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.Citation
Nb-based MXenes for Li-ion battery applications 2015, 9999 (9999):n/a physica status solidi (RRL) - Rapid Research LettersPublisher
WileyAdditional Links
http://doi.wiley.com/10.1002/pssr.201510358ae974a485f413a2113503eed53cd6c53
10.1002/pssr.201510358