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Theoretical Studies of Species Related to Acrolein Hydrogenation

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Abstract

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.

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Acknowledgments

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

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Authors and Affiliations

  1. Key Laboratory of Mesoscopic Chemistry of MOE, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, People’s Republic of China

    Guo-Jun Kang, Jing Ma & Zhao-Xu Chen

  2. Low Carbon Energy Institute, China University of Mining and Technology, Xuzhou, 221008, People’s Republic of China

    Guo-Jun Kang

Authors
  1. Guo-Jun Kang
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  2. Jing Ma
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  3. Zhao-Xu Chen
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Correspondence to Zhao-Xu Chen.

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Kang, GJ., Ma, J. & Chen, ZX. Theoretical Studies of Species Related to Acrolein Hydrogenation. Catal Lett 142, 287–293 (2012). https://doi.org/10.1007/s10562-011-0755-3

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  • DOI: https://doi.org/10.1007/s10562-011-0755-3

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