Acetonitrile adsorption and decomposition on the SnO2 (110) surface: a first-principles computation

作者：Zou, Xiujuan; Ding, Kaining^*; Zhang, Yonfang; Yao, Shanshan

来源：Theoretical Chemistry Accounts, 2011, 128(1): 63-67.

DOI：10.1007/s00214-010-0755-1

• Acetonitrile
• TiO2 (110) surface
• Adsorption
• Decomposition

The adsorption and decomposition of acetonitrile on the SnO2 (110) surface were investigated by means of first-principles computations. It is found that acetonitrile could be relatively easier decomposed into CH3 and CN fragments on the SnO2 (110) surface than on TiO2 (110), which agrees with the experimental results. The higher activity of the SnO2 (110) surface than the TiO2 (110) surface can be attributed to its higher work function and closer molecular orbital energies.

• 出版日期2011-1
• 单位福州大学