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Acrolein Adsorption on Gold Clusters, A Theoretical Study of Conjugation Effect on C=C and C=O Interaction with Au Clusters

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Abstract

We studied acrolein (AC) adsorption on gold clusters Au n (n = 1–5) using density functional theory. It is demonstrated that conjugation effect reduces the adsorbate–substrate interaction through π-(C=C), π-(C=O) and di-σ-(C=O) modes whereas it facilitates the di-σ-(C=C) and the σ-O configurations. Analysis reveals that in π-(C=C) and π-(C=O) modes acrolein uses the HOMO-1 orbital to interact with the clusters while in σ-O mode the HOMO of AC plays the role. For di-σ-(C=C), di-σ-(C, O) and di-(C=O), the HOMO orbital of the cluster donates electrons to acrolein. Acrolein adsorption through the C=C bond is more favorable than that via the C=O group, which explains why the yields of C=C hydrogenation is higher than that of C=O reduction.

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Acknowledgments

The financial support from National Natural Science Foundation No. 20573052 and 20973090 was acknowledged.

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Authors and Affiliations

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

    Guo-Jun Kang, Zhao-Xu Chen & Zhe Li

  2. Low Carbon Energy Institute, China University of Mining and Technology, Xuzhou, 221008, China

    Guo-Jun Kang

Authors
  1. Guo-Jun Kang
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  2. Zhao-Xu Chen
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  3. Zhe Li
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Correspondence to Zhao-Xu Chen.

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Kang, GJ., Chen, ZX. & Li, Z. Acrolein Adsorption on Gold Clusters, A Theoretical Study of Conjugation Effect on C=C and C=O Interaction with Au Clusters. Catal Lett 141, 996–1003 (2011). https://doi.org/10.1007/s10562-011-0569-3

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  • DOI: https://doi.org/10.1007/s10562-011-0569-3

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