摘要
Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes were studied by means of first-principles calculations. The structure and stability of continuous hydrogenation in single vacancy were investigated. Several new stable structures were found, along with their corresponding energy barriers. In double-vacancy graphene, the preferred sites of H atoms were identified, and H2 molecule desorption and adsorption of from/on were calculated from the energy barriers. This work provides a systematic and comprehensive understanding of hydrogen behavior on defected graphene.
Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes were studied by means of first-principles calculations. The structure and stability of continuous hydrogenation in single vacancy were investigated. Several new stable structures were found, along with their corresponding energy barriers. In double-vacancy graphene, the preferred sites of H atoms were identified, and H2 molecule desorption and adsorption of from/on were calculated from the energy barriers. This work provides a systematic and comprehensive understanding of hydrogen behavior on defected graphene.
基金
supported by the National Natural Science Foundation of China(Grant No.51601212
11475082)
‘‘Strategic Priority Research Program of Chinese Academy of Sciences’’ Thorium Molten Salts Reactor Fund
