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

作　　者：董煜 邵志刚 王苍龙 杨磊 Yu Dong;Zhi-Gang Shao;Cang-Long Wang;Lei Yang(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;Guangdong-Hong Kong Joint Laboratory of Quantum Matter,Frontier Research Institute for Physics,South China Normal University,Guangzhou 510006,China;Institute of Modern Physics,Chinese Academy of Sciences,Lanzhou 730000,China;School of Nuclear Science and Technology,University of Chinese Academy of Sciences,Beijing 100049,China)

机构地区：[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

出　　处：《Chinese Physics B》2023年第8期368-374,共7页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.52072132)。

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 e V.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 

分 类 号：O647.3[理学—物理化学]