Theoretical research on the catalytic reaction mechanism of N2O and CO over Ni5 cluster

Publication date: 1 October 2017 Source:Computational and Theoretical Chemistry, Volume 1117 Author(s): Yan-Xia Han, Chao Kong, Li-Jie Hou, Dong-Ping Chen, Bo-Wan Wu, Zhi-Yuan Geng In this paper, the reaction mechanism for N2O with CO on the surface of Ni5 cluster was investigated by the B3LYP method of density functional theory (DFT). Ni atom of various species was calculated using B3LYP/ LANL2DZ basis set, and C, N, O atoms at B3LYP/6-31G∗ level. In the temperature range of 100–1000K, the statistical thermodynamics and Eyring transition state theory with Winger correction were used to study the kinetic characters of reaction. The calculation results indicated that the reaction of N2O with CO on Ni5 cluster had two major reacting processes: (1) O atom first dissociated from N2O on Ni5 cluster, and then reacted with CO on Ni5 and (2) on the surface of Ni5 catalyst, O atom of N2O direct interacted with C atom of CO, resulting into the dissociation of N2O and the form of CO2. The direct O extraction channel was the main channel due to its low potential energy and high rate constant. Graphical abstract

Source: Computational and Theoretical Chemistry - July 28, 2017 Category: Chemistry Source Type: research