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

被引：0
|
作者：
Xiujuan Zou
Kaining Ding
Yonfang Zhang
Shanshan Yao
机构：
[1] Fuzhou University,Department of Chemistry
来源：
Theoretical Chemistry Accounts | 2011年 / 128卷
关键词：
Acetonitrile; TiO; (110) surface; Adsorption; Decomposition;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
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页码：63 / 67
页数：4
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