Adsorption and dissociation of methanol on defective rutile TiO2 (110) surface with bridging oxygen-vacancy pairs

作者：Shi, Hui; Liu, Ying-Chun; Miao, Meng; Wu, Tao^*; Wang, Qi

来源：Chemical Physics Letters, 2013, 584: 98-102.

DOI：10.1016/j.cplett.2013.08.080

• INITIO MOLECULAR-DYNAMICS
• TIO2(110)
• DEHYDRATION
• 2-PROPANOL
• DEHYDROGENATION
• TRANSITION
• CHEMISTRY
• DIFFUSION
• POINTS

The interaction between methanol and the rutile TiO2 (110) surface with bridging oxygen-vacancy pairs (OVPs) defects is studied with DFT method. The OVP is the most stable site for adsorption of molecular methanol and dissociated fragments, but not the most active one for dissociation process since OVP exhibits slightly higher energy barrier than single bridging oxygen vacancy. In addition, the defect of OVP does not have significantly different influence on the adsorption structure and dissociation process of adsorbed methanol on 5-fold Ti atoms at diverse positions: close to the vacancy or a little further from the vacancy.

• 出版日期2013-10-1
• 单位浙江大学