▎ 摘　　要

By performing the first-principles calculations, we investigated the sensitivity and selectivity of transitional metal (TM, TM=Sc, 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, N-2 and O-2 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. (C) 2018 Elsevier B.V. All rights reserved.