Theoretical study of H2 adsorption on metal-doped graphene sheets with nitrogen-substituted defects Original Research Article International Journal of Hydrogen Energy, Available online 26 September 2015, Pages Dewei Rao, Yunhui Wang, Zhaoshun Meng, Shanshan Yao, Xuan Chen, Xiangqian Shen, Ruifeng Lu
Graphical abstractLight metals (Li, Na, and Ca) doping and H2 adsorption on graphene sheets with N-substituted defects are studied through density functional theory calculations, and we found that both N and metal atoms play important roles in H2 adsorption properties. Additional, the performance of H2 adsorption at room temperature have been evaluated by using molecular dynamics simulations. All data demonstrated that Ca-doped pyrrolic graphene could be a promising candidate for H2 storage.
 | |
No comments:
Post a Comment