Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study

By performing the first-principles calculations, we investigated the sensitivity and selectivity of transitional metal (TM, TMSc, Ti, V, Cr and Mn) atoms doped graphene toward NO molecule. We firstly calculated the atomic structures, electronic structures and magnetic properties of TM-doped graphene, then studied the adsorptions of NO, N2 and O2 molecules on the TM-doped graphene. By comparing the change of electrical conductivity and magnetic moments after the adsorption of these molecules, we found that the Sc-, Ti- and Mn-doped graphene are the potential candidates in the applications of gas sensor for detection NO molecule.