高等学校化学学报2016，Vol.37Issue(4)：693-700,8.DOI:10.7503/cjcu20150844
巴豆醛在Au(111)面上的吸附及选择性加氢机理研究
Adsorption and Selective Hydrogenation Mechanism of Crotonaldehyde on Au(111) Surface
摘要
Abstract
The stabilities of four possible configurations for crotonaldehyde were investigated with density functional theory( DFT) model. The most favorable configuration of crotonaldehyde was selected to explore the adsorption and its selective hydrogenation mechanism on the Au ( 111 ) surface was also investigated. The calculated results showed that the E-( s )-trans-crotonaldehyde was the most stable configuration. The adsorption at the top site was most stable when the crotonaldehyde on the Au(111) surface with C O. And its adsorption energy was maximum. The d orbitals of the metal surface interact strongly with the p orbitals of the crotonaldehyde. And the crotonaldehyde losed 0. 045 electrons after adsorption on the Au(111) surface. In addition, comparing the reaction energy, activation energy and structure change of each elementary steps, we obtained that the crotonaldehyde was more likely to follow the 2,1-addition mechanism(partial hydrogena-tion mechanism) to produce crotyl alcohol, and the lower temperature was helpful for the reaction to improve the conversion rate.关键词
密度泛函理论/巴豆醛/Au(111)面/吸附/选择性加氢机理Key words
Density functional theory/Crotonaldehyde/Au(111) surface/Adsorption/Selective hydrogenation mechanism分类
化学化工引用本文复制引用
蒋军辉,夏盛杰,倪哲明,张连阳..巴豆醛在Au(111)面上的吸附及选择性加氢机理研究[J].高等学校化学学报,2016,37(4):693-700,8.基金项目
国家自然科学基金(批准号:21503188)资助. Supported by the National Natural Science Foundation of China(No. 21503188). （批准号:21503188）
