Mechanistic Study of Catalysis on the Decomposition of N 2 O

Abstract

Abstract

Experiments were carried out studying the catalytic behavior of CaO on the thermal decomposition of N₂O. CaO was found to catalyze N₂O decomposition and the decomposition ratio was sensitive to reaction temperature. The catalytic mechanism was further explained by Density Functional Theory with generalized gradient approximation method from a microscopic point of view. The electronic properties of CaO (100) surfaces was studied, and the catalytic activity of different active sites on CaO (100) surface was investigated. N₂O adsorption and decomposition processes were determined by studying the adsorption and interaction between the N₂O molecule and CaO (100) surface. The O site of the CaO (100) surface was found to be of higher reactivity toward decomposing N₂O where an adsorbed O species can be formed by the decomposition of N₂O molecule. The adsorbed O species shows high activity in reacting with N₂O molecule and thus facilitates N₂O decomposition on the surface.