期刊
RSC ADVANCES
卷 10, 期 62, 页码 37770-37778出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0ra06057g
关键词
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资金
- National Natural Science Foundation of China [21805176]
- 1331 Engineering, and Education Reform Project [J2019098]
- Youth Science and Technology Research Foundation of Shanxi Province of China [201901D211394]
- Shanxi Normal University [0505/02070359]
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 H-2 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 H-2 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 VC6H11-3H and reverse dehydrogenation could run smoothly at room temperature. The physisorption with a hydrogen storage capacity of 4.48 wt% will be exothermic by 13.49 kcal mol(-1). The H-2 molecules can be physisorbed at any temperature under 416 K and readily desorbed above 480 K at 1 atm. In summary, physisorption and chemisorption synergistically boost the hydrogen storage property of complex VC6H6. Our study provides a comprehensive picture of the interaction between hydrogen and VC6H6 and opens a new window for optimizing the future hydrogen storage materials.
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