▎ 摘　　要

Based on the first-principles calculations, the sensing performances of Fe embedded graphene sheets (including monolayer Fe-MG and bilayer Fe-BG) toward toxic gases (NO, CO, HCN and SO2) are comparably investigated. Compared with the Fe-MG, the stable configuration of Fe-BG sheet exhibits the stronger affinity toward the gas molecules. The adsorbed NO has the largest energy difference between Fe-MG and Fe-BG substrate as compared with the other gases, as well as inducing the change in electronic structure and magnetic property of Fe-graphene systems. In addition, the supported Pt(111) substrate can effectively regulate the strength of interaction between gas molecule and Fe-graphene substrates. As a result, the increased layer of graphene substrate can be utilizing as good sensor for toxic gas molecules, yet the metal Pt supported substrate can enhance the magnetic property of adsorbed gas on the Fe-graphene systems. These results could provide important information for controlling the adsorption sensoring of gas molecules, which opens up a new avenue for the design and fabrication of the graphene-based gas sensors or spintronic devices. (C) 2016 Elsevier B.V. All rights reserved.