DONG Huaqing, ZHU Yuanshuai, YANG Huafeng, GAO Jianrong
(College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, China)
Abstract: By means of density functional calculations, the adsorption, dissociation and oxidation of glyoxal over Pd4 cluster were investigated. This study shows that the broken of C-H among three kinds of bonds of glyoxal is easiest. The formed HCOOC reacts with oxygen and OH, which leads to the formation of glyoxylic acid. The reaction activation barrier is smaller than 11.53 Kcal/mol for the C-H dissociation and oxidation of glyoxal with oxygen and OH. This study is beneficial not only to understand the reaction mechanism of glyoxal oxidation but also to design the superior catalysts for glyoxal oxidation.
Key words: Glyoxal; Pd cluster; Density functional theory; Selective oxidation; Glyoxylic acid
E-mail: gdgjr@zjut.edu.cn
Journal of Molecular Catalysis, Vol. 26, Issue 2, 2012, 111-115
