TY - JOUR
T1 - Nb-based MXenes for Li-ion battery applications
AU - Zhu, Jiajie
AU - Chroneos, Alexander
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2015/11/16
Y1 - 2015/11/16
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/583821
UR - http://doi.wiley.com/10.1002/pssr.201510358
UR - http://www.scopus.com/inward/record.url?scp=84955754486&partnerID=8YFLogxK
U2 - 10.1002/pssr.201510358
DO - 10.1002/pssr.201510358
M3 - Article
SN - 1862-6254
VL - 9
SP - 726
EP - 729
JO - physica status solidi (RRL) - Rapid Research Letters
JF - physica status solidi (RRL) - Rapid Research Letters
IS - 12
ER -