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Citation: Shuanglin TIAN, Tinghong GAO, Yutao LIU, Qian CHEN, Quan XIE, Qingquan XIAO, Yongchao LIANG. First-principles study of adsorption of Cl2 and CO gas molecules by transition metal-doped g-GaN[J]. Chinese Journal of Inorganic Chemistry, ;2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482 shu

First-principles study of adsorption of Cl2 and CO gas molecules by transition metal-doped g-GaN

  • Institute of Advanced Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China

  • Corresponding author: Tinghong GAO, gaotinghong@sina.com
  • Received Date: 21 December 2023
    Revised Date: 31 March 2024

Figures(9)

  • The adsorption behaviors of intrinsic graphene-like GaN (g-GaN) and transition metal (TM) atom-doped g-GaN on Cl2 and CO gas molecules were systematically investigated using first-principles calculations based on density functional theory. The results show that the adsorption of both Cl2 and CO on the intrinsic g-GaN was physisorbed, and since the adsorption energies of both systems were positive, it indicates that the systems are unstable. On the contrary, the adsorption energies of Cl2 and CO upon adsorption on Fe- and Co-doped g-GaN were negative and small, and the adsorption system is stable. By analyzing the properties of the density of states, charge density difference, and energy band structure, it can be concluded that the introduction of transition metal atoms can effectively enhance the interaction between gas molecules and g-GaN.
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