The adsorption properties of CHx species on metal modified graphene

Abstract

The adsorption geometries of CH[Formula: see text] species (x = 0, 1, 2, 3 and 4) on the metal embedded graphene (M–graphene) substrates and the change in electronic structure and magnetic property of systems are analyzed using the first-principles calculations. The calculated results show that the doped metal atoms can provide transferred electrons to neighboring carbon atoms at defective site and thus exhibit positive charges, as well as turning the adsorption sensing of M–graphene for detecting CH[Formula: see text] species. Compared with the adsorbed CH3, the adsorption of C, CH and CH2 species exhibit more stability ([Formula: see text]3.0 eV) on M–graphene. Besides, more stable C atom on M–graphene can effectively turn the magnetic property of systems as compared with other species. This result provides a useful reference for fabricating the functional metal–graphene complex as gas sensors and catalytic materials.