摘要
采用周期密度泛函理论研究了V2O5(001)表面乙烷深度氧化过程.结果表明,乙醛是主要的副产物,且脱附态的乙醛能很容易被氧化成乙酸,但多数乙醛在从表面脱附前已被氧化成COx.显然,在乙烷氧化脱氢反应的最终产物COx主要来源于乙醛.
The mechanism of the deep oxidation in ethane oxidative dehydrogenation (ODH) over V2O5(001) was investigated by periodic DFT. In ethane ODH over V2O5(001), acetaldehyde formation is the main side reaction. Desorbed acetaldehyde can be further easily oxidized to acetic acid. However, before they can desorb from the surface, most of the acetaldehyde species are oxidized to COx . The oxidation product COx mainly comes from the oxidation of acetaldehyde.
出处
《催化学报》
SCIE
EI
CAS
CSCD
北大核心
2013年第5期906-910,共5页
基金
supported by the National Natural Science Foundations of China(20973041,21273042,21203135,and 51076055)
Open Fund of State Key Laboratory of Coal Combustion(FSKLCC1114)
National Basic Research Program of China(973 Program,2009CB623506 and 2011CB808505)~~
关键词
深度氧化
乙烷
氧化脱氢
周期密度泛函
Deep oxidation
Ethane
Oxidative dehydrogenation
Periodic density functional
