Mechanistic understanding of hydrogenation of acetaldehyde on Au(111): A DFT investigation

Article ID	Journal	Published Year	Pages	File Type
5422575	Surface Science	2012	10 Pages	PDF

Abstract

âº DFT calculations are used to model hydrogenation reaction of acetaldehyde on atomic hydrogen pre-covered Au(111). âº The mechanism contains hydrogenation, coupling, and disproportionation reactions. âº Rearrangement and diffusion of surface species are facile at reaction condition. âº Activation barriers for elementary steps match with the experimental results.

Keywords

acetaldehyde Reaction mechanism Density functional theory Hydrogenation Gold catalysis

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Mechanistic understanding of hydrogenation of acetaldehyde on Au(111): A DFT investigation

Authors

Qingsen Meng, Yongli Shen, Jing Xu, Xinbin Ma, Jinlong Gong,