▎ 摘　　要

The main objective of this study is density functional theory investigations on adsorption and decomposition of N2O on ZnO(0001)-G nanocomposite. The adsorption and decomposition of small molecules on the magnetic oxides containing transition metals are relatively rare due to the modeling difficulties using current density functional approximations. A molecular modeling of the reaction mechanism was studied in this work through ab initio modeling of the catalytic adsorption and decomposition of N2O on ZnO(0001)-G. DFT was used to study the molecular mechanism of conceivable elementary steps of the decomposition of N2O over the most stable (0001) surface. Three reactions including the N2O bond cleavage, the oxygen atom transfer, forming a surface peroxy group O-2(2-) were studied. The horse-like (N-N-O), parallel (N-N-O) and lying-atop-011 (O-N-N) with all three atoms of the N-2-O molecule interacting with the surface have been found as more stable adsorption forms, which have adsorption energies of -0.27, -0.23 and -0.23 eV, respectively. The activation energies of the N2O decomposition through mentioned reactions were found to be 2.73, 0.48 and 0.63 eV, respectively. The obtained results reveal that ZnO(0001)-G is not only an efficient but also a green catalyst in comparison with others such as Mn-G. (C) 2017 Elsevier B.V. All rights reserved.