Cooperative physisorption and chemisorption of hydrogen on vanadium-decorated benzene.

ABSTRACT: 3d TM-decorated carbon composites have been proved to be a new generation of hydrogen storage materials. However, detailed hydrogen storage mechanisms are still unclear. Investigation of the H₂ dissociation and H migration on the 3d TM-decorated six-membered carbocycles is very critical for better understanding the hydrogen storage mechanism. In this paper, the processes of chemisorption and physisorption of multiple H₂ molecules on synthesized VC₆H₆ were simultaneously investigated for the first time. The Gibbs free energy calculations show that the optimal chemisorption pathway with the hydrogen storage capacity of 5.97 wt% is exothermic by 2.83 kcal mol^-1. Both the continuous hydrogenation giving the product of VC₆H₁

SUBMITTER: Ma LJ 

PROVIDER: S-EPMC9057176 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature