Mechanism of 2-Ethylhexenal Hydrogenation on Pd(111): A Density Functional Study

Ji, Jingjing

Wednesday, June 17, 2015

Ballroom B (Lawrence Convention Center)

Jingjing Ji¹, Liang Zhao¹, Dan Wang², Jinsen Gao¹, Chunming Xu¹ and Huangfan Ye¹, (1)China University of Petroleum (Beijing), China, (2)Petrochemical Research Institute of PetroChina, .

The calculated results of 2-ethylhexenal adsorption on Pd(111) showed that cis-conformers was more stable than the trans-conformers; however, cis-isomers were less stable in the gas phase. Routes C3-C2-O-C1 and C2-C3-O-C1 on E-η₃-trans mode and the C3-C2-O-C1 route on E-η₄-trans were available for the production of 2-ethylhexanol.

Extended Abstracts:

Extended Abstract.pdf (133.1KB) - Extended Abstract

P-W-B-207 Mechanism of 2-Ethylhexenal Hydrogenation on Pd(111): A Density Functional Study