▎ 摘　　要

Using ab initio van der Waals density functional (vdW-DF) calculations, we investigate the adsorption of DMMP nerve agent on graphene, BN and AlN graphenes, involving full geometry optimization. Several active sites for both the interacting systems were considered in the adsorption process. The detailed analysis of the structural and electronical properties of energetically favorable configurations is carried out. The results show that adsorption of DMMP molecule on the Al site of the AlN graphene is energetically preferable. The calculated binding energy and equilibrium distance are about -0.74 eV (-72.34 kJ mol(-1)) and 2.035 A degrees, respectively, accompanying with charge transfer of 0.23 e. In addition, the P-O bond is rather significantly elongated when DMMP is adsorbed on AlN graphene. Compared to carbon graphene or BN graphene, the AlN graphene has stronger interaction with the DMMP molecule and can provide more sensitive signal for a single DMMP molecule. In particular, the semiconducting AIN graphene would become metallic after adsorption DMMP. Consequently, the AlN graphene is a promising candidate for the DMMP sensing and detection. Our ab initio vdW-DF findings present evidence for a rational benchmark for the applicability of the AlN graphene for DMMP adsorption and detection. (C) 2014 Elsevier B.V. All rights reserved.