Effects of nitric acid doping on the adsorption properties and diffusion behavior of Li adsorption on graphene: A first-principles study
- https://doi.org/10.2991/iceesd-18.2018.340How to use a DOI?
- first-principles; graphene; nitric acid; adsorption; diffusion
In order to study the influence of nitric acid doping on the adsorption of Li on the surface of graphene，the adsorption and diffusion behavior of Li adatoms at three high symmetry sites on graphene and NO3-??'graphene were systematically investigated by the first-principles method based on density functional theory. The electronic properties of the adatoms were also calculated. The most stable adsorption of Li adatoms on the surface of graphene changed from H site to B site after nitric acid doping. Nitric acid doping enhanced the stability of adsorption of Li adatoms onto the graphene surface, the adsorption energies of H, B and T increased by 2.176eV, 2.816eV and 2.747eV, respectively. there were three charge transferafter after the adsorption of Li adatoms onto the surface of the NO3--graphene system.: Li??'graphene, graphene??'NO3- and Li??'NO3-, respectively. The adsorption of Li adatoms onto the surface of the NO3--graphene system exhibited both N-type and P-type doping. Nitric acid treatment reduced the activation energy of Li adatoms on the surface of graphene and promoted the migration of Li adatoms on the surface of NO3--graphene.
- © 2018, 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 - Xin Tan AU - Yaoyao Liu AU - Xuan Li PY - 2018/05 DA - 2018/05 TI - Effects of nitric acid doping on the adsorption properties and diffusion behavior of Li adsorption on graphene: A first-principles study BT - Proceedings of the 2018 7th International Conference on Energy, Environment and Sustainable Development (ICEESD 2018) PB - Atlantis Press SP - 1912 EP - 1918 SN - 2352-5401 UR - https://doi.org/10.2991/iceesd-18.2018.340 DO - https://doi.org/10.2991/iceesd-18.2018.340 ID - Tan2018/05 ER -