Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes

• Published in: 核技术（英文版） Vol. 30; no. 4; pp. 150 - 158
• Main Authors: Xi-Jun Wu, Ze-Jie Fei, Wen-Guan Liu, Jie Tan, Guang-Hua Wang, Dong-Qin Xia, Ke Deng, Xue-Kun Chen, De-Tao Xiao, Sheng-Wei Wu, Wei Liu
• Format: Journal Article
• Language: English
• Published: Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China%Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China%Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-Sen University, Zhuhai 519082, Guangdong, China%Key Laboratory of Neutronics and Radiation Safety, Institute of Nuclear Energy Safety Technology, Chinese Academy of Sciences, Hefei 230031, Anhui, China%School of Mathematics and Physics, University of South China, Hengyang 421001, China 2019; School of Mathematics and Physics, University of South China, Hengyang 421001, China
• Subjects: Double vacancy; Adsorption; Hydrogen; Graphene; Single vacancy; Desorption; First-principles calculation
• ISSN: 1001-8042

Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes were stud-ied 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 under-standing of hydrogen behavior on defected graphene.