Mechanistic Study of Catalysis on the Decomposition of N2O

作者：Hu, Xiaoying^*; Wu, Lingnan; Ju, Shaoda; Dong, Changqing; Yang, Yongping; Qin, Wu

来源：Environmental Engineering Science, 2014, 31(6): 308-316.

DOI：10.1089/ees.2013.0492

• CaO (100)
• N2O
• adsorption
• circulating fluidized bed
• CFB
• decomposition
• density functional theory

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.

• 出版日期2014-6
• 单位华北电力大学; 华北电力大学（保定）