Enhanced gas molecules adsorption on γ-graphyne doped with Fe atom: A first- principles study

Abstract

The adsorption behaviors of gas molecules O2, CO, NO, NO2 and SO2 on the surface of γ-graphyne doped with Fe atom were explored in detailed by first principles calculations. It is found that dopant Fe atoms could be embedded stability into the γ-graphyne plane with the lower binding energy, the modified surface could significantly enhance the adsorption capacity for free gas molecules. Gas molecules are anchored firmly at the surfaces through the formation of chemical bonds with Fe dopant atoms, the typical chemisorption behaviors can be confirmed by the analysis of electronic properties. The OO bond is elongated to 1.412 Å because of the chemical interaction between adsorbed O2 and dopant surface, the production of activated oxygen radicals maybe used for elimination of toxic gases. The sensing mechanism of GY-Fe was discussed by desorption properties of gas and band structure analysis, we obtained the recovery time about 7.89 s for SO2 at 398 K. Therefore, this study, maybe provide some helpful informations for the design of graphyne-based gas sensors and catalysts.