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 p...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.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.52072132)。
文摘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.
基金supported by the Key Program of the National Natural Science Foundation of China(No.22090032,22090030)the Joint Fund of the Yulin University and the Dalian National Laboratory for Clean Energy(Grant.YLU-DNL Fund 2021001)support from the Dalian Key Laboratory of Electrolysis for Hydrogen Production。
