▎ 摘　　要

This work deploys the density functional theory to study the interactions between urea with pristine and transition metal (TM)-doped two-dimensional (2D) graphene structures. Four TM dopants, namely, V, Ti, Fe, and Cr, are considered in this study. Each of these doped structures has one TM atom replacing one carbon atom from 2D graphene sheets. Our results indicate that TM-doped graphene possesses strong chemical interactions with the urea molecule and, hence, has a better affinity towards urea as compared to pristine 2D graphene sheet. Significant charge transfer has also been observed between TM and O atoms. Moreover, among all the TM-doped structures, the V-doped structure is preferred in terms of adsorption energy. The electronic structure also changes after adsorption, which can be observed through the change in the density of states. Our study suggests that TM-doped graphene has the potential to be a sensing platform for urea.