Chemical Physics Letters, Vol.685, 344-348, 2017
Adsorption of chloroform on N-doped and Al-doped graphene: A first-principle study
Adsorption properties of chloroform (CHCl3) on pristine graphene, N-doped graphene and Al-doped graphene are studied by using density functional theory (DFT) calculations. Our calculations reveal that there are higher charge transfer and smaller adsorption distance and bigger adsorption energy when CHCl3 is adsorbed on Al-doped graphene comparing with adsorptions on pristine graphene and N-doped graphene. The p-p orbital coupling between Al and Cl is stronger than those of C-Cl and N-Cl, which suggests that Al-doped graphene is more sensitive to the adsorption of CHCl3. Al-doped graphene can be a good candidate for sensors or catalyst to detect and adsorb CHCl3. (C) 2017 Elsevier B.V. All rights reserved.