Adsorption and Decomposition of N2O on Cu/t-ZrO2(101) Surfaces

作者：Man Meiling; Gu Jiafang; Li Lu; Lin Huaxiang; Li Yi; Chen Wenkai^*

来源：Chinese Journal of Catalysis, 2012, 33(11): 1850-1856.

DOI：10.3724/SP.J.1088.2012.20458

• density functional theory
• nitrous oxide tetragonal
• zirconia
• copper
• adsorption
• dissociation

The density functional theory and slab models have been applied to investigate the adsorption and dissociation of N2O on perfect t-ZrO2(101) and Cu/t-ZrO2(101) surfaces. The results indicated that N2O adsorption on the ZrO2(101) surface is physical adsorption. The first of sub-surface oxygen site is the most stable adsorption site for the Cu/ZrO2(101) surface, and when the coverage is 0.25 ML, the most stable models were obtained with adsorption energy of 155.8 kJ/mol. The adsorption of N2O on the Cu/t-ZrO2(101) surface by O-end is weak physical adsorption, and the N-end and parallel adsorption energy is 121.6 and 66.8 kJ/mol, respectively. Vibrational frequency and the Mulliken population were calculated, and the results indicated that the symmetric and antisymmetric vibrational frequencies are red-shifted and the charge transfers from Cu/t-ZrO2(101) to N2O after adsorption. The N-end and parallel dissociation process were considered and the parallel dissociation process is more feasible.

• 出版日期2012-11
• 单位福州大学