Nuclear Science and Techniques

《核技术》(英文版) ISSN 1001-8042 CN 31-1559/TL     2019 Impact factor 1.556

Nuclear Science and Techniques ›› 2019, Vol. 30 ›› Issue (4): 69 doi: 10.1007/s41365-019-0584-4

• NUCLEAR CHEMISTRY,RADIOCHEMISTRY,RADIOPHARMACEUTICALS AND NUCLEAR MEDICINE • Previous Articles    

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

Xi-Jun Wu1,2 • Ze-Jie Fei2 • Wen-Guan Liu2 • Jie Tan3 • Guang-Hua Wang2 • Dong-Qin Xia4 • Ke Deng2 • Xue-Kun Chen1 • De-Tao Xiao1 • Sheng-Wei Wu2 • Wei Liu2   

  1. 1 School of Mathematics and Physics, University of South China, Hengyang 421001, China
    2 Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
    3 Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-Sen University, Zhuhai 519082, Guangdong, China
    4 Key Laboratory of Neutronics and Radiation Safety, Institute of Nuclear Energy Safety Technology, Chinese Academy of Sciences, Hefei 230031, Anhui, China
  • Received:2018-07-26 Revised:2018-09-19 Accepted:2018-10-19
  • Contact: Wen-Guan Liu; Sheng-Wei Wu; Xi-Jun Wu E-mail:liuwenguan@sinap.ac.cn; wushengwei@sinap.ac.cn; wuxijunusc@163.com
  • Supported by:
    This work is supported by the National Natural Science Foundation of China (Grant No. 51601212; 11475082) and ‘‘Strategic Priority Research Program of Chinese Academy of Sciences’’ Thorium Molten Salts Reactor Fund.
PDF ShareIt Export Citation
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. Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes.Nuclear Science and Techniques, 2019, 30(4): 69     doi: 10.1007/s41365-019-0584-4

Abstract: 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.

Key words: Hydrogen, Graphene, Single vacancy, Double vacancy, Adsorption, Desorption, First-principles calculation