中国物理B ›› 2023, Vol. 32 ›› Issue (8): 87101-087101.doi: 10.1088/1674-1056/acc935

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Modulation of CO adsorption on 4,12,2-graphyne by Fe atom doping and applied electric field

Yu Dong(董煜)1, Zhi-Gang Shao(邵志刚)1,2,†, Cang-Long Wang(王苍龙)3,4, and Lei Yang(杨磊)3,4   

  1. 1. Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, Guangdong Engineering Technology Research Center of Efficient Green Energy and Environment Protection Materials, SPTE, South China Normal University, Guangzhou 510006, China;
    2. Guangdong--Hong Kong Joint Laboratory of Quantum Matter, Frontier Research Institute for Physics, South China Normal University, Guangzhou 510006, China;
    3. Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, China;
    4. School of Nuclear Science and Technology, University of Chinese Academy of Sciences, Beijing 100049, China
  • 收稿日期:2023-02-08 修回日期:2023-03-15 接受日期:2023-03-31 发布日期:2023-07-26
  • 通讯作者: Zhi-Gang Shao E-mail:zgshao@scnu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No.52072132).

Modulation of CO adsorption on 4,12,2-graphyne by Fe atom doping and applied electric field

Yu Dong(董煜)1, Zhi-Gang Shao(邵志刚)1,2,†, Cang-Long Wang(王苍龙)3,4, and Lei Yang(杨磊)3,4   

  1. 1. Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, Guangdong Engineering Technology Research Center of Efficient Green Energy and Environment Protection Materials, SPTE, South China Normal University, Guangzhou 510006, China;
    2. Guangdong--Hong Kong Joint Laboratory of Quantum Matter, Frontier Research Institute for Physics, South China Normal University, Guangzhou 510006, China;
    3. Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, China;
    4. School of Nuclear Science and Technology, University of Chinese Academy of Sciences, Beijing 100049, China
  • Received:2023-02-08 Revised:2023-03-15 Accepted:2023-03-31 Published:2023-07-26
  • Contact: Zhi-Gang Shao E-mail:zgshao@scnu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No.52072132).

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摘要： Adsorption characteristics of CO adsorbed on pristine 4,12,2-graphyne (4,12,2-G) and Fe-doped 4,12,2-graphyne (Fe-4,12,2-G) are studied by first-principles calculations. It is shown that CO is only physically adsorbed on pristine 4,12,2-G. Fe atoms can be doped into 4,12,2-G stably and lead to band gap opening. After doping, the interaction between Fe-4,12,2-G and CO is significantly enhanced and chemisorption occurs. The maximum adsorption energy reaches -1.606 eV. Meanwhile, the charge transfer between them increases from 0.009e to 0.196e. Moreover, the electric field can effectively regulate the adsorption ability of the Fe-4,12,2-G system, which is expected to achieve the capture and release of CO. Our study is helpful to promote applications of two-dimensional carbon materials in gas sensing and to provide new ideas for reversible CO sensor research.

关键词: CO, Fe-doped 4, 12, 2-graphyne, applied electric field, first-principles calculations

Abstract: Adsorption characteristics of CO adsorbed on pristine 4,12,2-graphyne (4,12,2-G) and Fe-doped 4,12,2-graphyne (Fe-4,12,2-G) are studied by first-principles calculations. It is shown that CO is only physically adsorbed on pristine 4,12,2-G. Fe atoms can be doped into 4,12,2-G stably and lead to band gap opening. After doping, the interaction between Fe-4,12,2-G and CO is significantly enhanced and chemisorption occurs. The maximum adsorption energy reaches -1.606 eV. Meanwhile, the charge transfer between them increases from 0.009e to 0.196e. Moreover, the electric field can effectively regulate the adsorption ability of the Fe-4,12,2-G system, which is expected to achieve the capture and release of CO. Our study is helpful to promote applications of two-dimensional carbon materials in gas sensing and to provide new ideas for reversible CO sensor research.

Key words: CO, Fe-doped 4, 12, 2-graphyne, applied electric field, first-principles calculations

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
68.43.-h (Chemisorption/physisorption: adsorbates on surfaces) 68.43.Fg (Adsorbate structure (binding sites, geometry)) 73.20.At (Surface states, band structure, electron density of states)