Decontamination of DMMP by adsorption on ZnO, A Computational Study

Ab initio calculations at the density functional theory (DFT) and the second-order Møller−Plessetperturbation theory levels with 6-31+G(d), 6-31G(d) basis sets for non-metal atoms and LANL2DZfor metal have been performed for the adsorption of dimethyl methylphosphonate (DMMP) on ZnOby Gaussisn 98 program. The calculated rotational constants by B3LYP/6-31G(d) are in moreagreement with the experimental values. The type of interaction between the Zn from ZnO andphosphoryl group from DMMP is estimated by AIM analysis. The molecular adsorption occurs byvan der waals interaction of Zn⋯O=With one Hydrogen bonding, between CH3 groups andoxygen of zinc oxide.