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.
|Journal||physica status solidi (RRL) - Rapid Research Letters|
|Publication status||Published - Nov 2015|
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- Li-ion batteries
- first principles
- two-dimensional materials
Zhu, J., Chroneos, A., & Schwingenschlögl, U. (2015). Nb-based MXenes for Li-ion battery applications. physica status solidi (RRL) - Rapid Research Letters, 9(12), 726-729. https://doi.org/10.1002/pssr.201510358