Decontamination of DMMP by adsorption on ZnO, A Computational Study

Document Type : Research Paper




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