Catalysis Letters

, Volume 142, Issue 2, pp 287–293 | Cite as

Theoretical Studies of Species Related to Acrolein Hydrogenation

  • Guo-Jun Kang
  • Jing Ma
  • Zhao-Xu Chen


Unsaturated alcohols, usually produced from selective hydrogenation of unsaturated aldehydes, are important fine chemical intermediates used to synthesize pharmaceuticals and flavoring materials. Acrolein, the smallest member in α, β-unsaturated aldehydes, is the model system for studying selective hydrogenation of α, β-unsaturated aldehydes. So far most theoretical work is about adsorption and reactions of acrolein and its related species on surfaces. In the present paper we systematically studied the geometries, electronic structures, stability and transformation of various species derived from stepwise hydrogenation of acrolein in the gas phases. We identified the most stable intermediates for each system and determined the energy barrier for intermolecular conversion between isomers for various species with different content of hydrogen. All these results are valuable and informative for understanding the surface chemistry of hydrogenation of α, β-unsaturated aldehydes.

Graphical Abstract


Gas-phase kinetics Reaction intermediates Isomerization Hydrogenation 



Financial supports from NSFC No. 20573052 and 20973090, 973 Program 2009CB623504 and 2011CB808604 are acknowledged.

Supplementary material

10562_2011_755_MOESM1_ESM.doc (430 kb)
Supplementary material 1 (DOC 429 kb)


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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  1. 1.Key Laboratory of Mesoscopic Chemistry of MOE, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical EngineeringNanjing UniversityNanjingPeople’s Republic of China
  2. 2.Low Carbon Energy InstituteChina University of Mining and TechnologyXuzhouPeople’s Republic of China

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