Adsorption and Selective Hydrogenation Mechanism of Crotonaldehyde on Au(111) Surface

作者：Jiang Junhui; Xia Shengjie; Ni Zheming^*; Zhang Lianyang

来源：Chemical Journal of Chinese Universities, 2016, 37(4): 693-700.

DOI：10.7503/cjcu20150844

• Density functional theory
• Crotonaldehyde
• Au(111) surface
• Adsorption
• Selective hydrogenation mechanism

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 hydrogenation mechanism) to produce crotyl alcohol, and the lower temperature was helpful for the reaction to improve the conversion rate.

• 出版日期2016-4-10
• 单位浙江工业大学