Density Functional Theory Study of H2O Adsorption and Decomposition on Cubic ZrO2(110) Surface

作者：Yang Yali^*; Lu Chunhai; Huang Juan; Li Yi; Chen Wenkai

来源：Chinese Journal of Catalysis, 2009, 30(4): 328-334.

• water
• zirconium dioxide
• density functional theory
• adsorption
• decomposition

The adsorption of H2O, OH, and O on the different sites of cubic ZrO2(110) surface has been studied with a periodic slab model by PW91 approach of GGA within the framework of density functional theory. The results showed that H2O molecule adsorption on cubic ZrO2(110) surface is dissociation adsorption when the adsorption model is bridge(H-up), and these H,O molecules form surface hydroxyl groups. The adsorption energy is 150.5 kJ/mol. The top(H-down) adsorption model is physical adsorption with an adsorption energy of 14.8 kJ/mol. The top site was found to be the most stable adsorption site for OH and 0, and the calculated adsorption energy is 241.5 and 209.1 kJ/mol, respectively. The Mulliken population, the density of states, and the stretch vibrational frequencies have also been analyzed.

• 出版日期2009-4
• 单位福州大学; 中国工程物理研究院