Adsorption and Mobility of Lithium on Pristine and Stone-Thrower-Wales Defective Silicenes
- https://doi.org/10.2991/meep-15.2016.14How to use a DOI?
- silicene; STW defect; adsorption; mobility; diffusion barrier
To explore and rationalize the enhancement of the capacity of lithium-ion batteries, ab initio density functional theory was employed to investigate the adsorption and diffusion properties of a lithium atom on and through pristine and Stone-Thrower-Wales (STW)-defective silicenes. The theoretical calculations indicate that an enhancement of binding energy for a lithium atom on defective silicenes is found and the adsorption on pristine and defective silicenes is stronger than those on their graphene counterpart. The lithium mobility on pristine and defective silicenes is comparable to those on their graphene analogue, but the lithium atom migrates more easily and fast through the pores in silicene nanosheets than through the pores in corresponding graphene nanosheets. In most cases, van der Waals (vdW) interactions contribute 0.78-0.99 eV to the binding energies. They can cause either an increase or a decrease in diffusion barrier dependent on the competition of their contributions to the energies between the transition state and initial structures. The vdW interactions are dominant for adsorption, but some time their effects on diffusion barrier are only marginal due to that their contributions may cancel each other out.
- © 2016, the Authors. Published by Atlantis Press.
- Open Access
- This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).
Cite this article
TY - CONF AU - Y. Xin AU - Y.X. Yu PY - 2016/03 DA - 2016/03 TI - Adsorption and Mobility of Lithium on Pristine and Stone-Thrower-Wales Defective Silicenes BT - Proceedings of the 2015 International Conference on Materials Chemistry and Environmental Protection (meep-15) PB - Atlantis Press SP - 50 EP - 54 SN - 2352-541X UR - https://doi.org/10.2991/meep-15.2016.14 DO - https://doi.org/10.2991/meep-15.2016.14 ID - Xin2016/03 ER -