Decontamination of DMMP by adsorption on ZnO, A Computational Study

Abstract

Ab initio calculations at the density functional theory (DFT) and the second-order Møller−Plesset<br />perturbation theory levels with 6-31+G(d), 6-31G(d) basis sets for non-metal atoms and LANL2DZ<br />for metal have been performed for the adsorption of dimethyl methylphosphonate (DMMP) on ZnO<br />by Gaussisn 98 program. The calculated rotational constants by B3LYP/6-31G(d) are in more<br />agreement with the experimental values. The type of interaction between the Zn from ZnO and<br />phosphoryl group from DMMP is estimated by AIM analysis. The molecular adsorption occurs by<br />van der waals interaction of Zn⋯O=With one Hydrogen bonding, between CH3 groups and<br />oxygen of zinc oxide.