Chemical Physics Letters, Vol.645, 187-191, 2016
Effect of metal and nonmetal on adsorption of hydrogen in torus-type C-120
The hydrogen adsorption properties for the torus-type C-120, and the changes of adsorption influenced by nonmetal and metal have been systematically investigated. The results show that, in the pristine torus type C-120, the inner carbon atoms have more negative static potential than the outer ones. H-2 intends to accumulate at the area near inner carbon atoms. However, torus-type C-120 is modified by nonmetal (N and O) or metal (Li), the accumulated fields of H-2 are changed. Li can evidently enhance the hydrogen storage capacity. The most gravimetric density is predicted to be 7.21 wt% for the 8U-C-120 in 77K and 1200 kPa. (C) 2015 Elsevier B.V. All rights reserved.