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The DFT Study of Single-Atom Pd1/g-C3N4 Catalyst for Selective Acetylene Hydrogenation Reaction

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Abstract

Inspired by the recently experimental discovered that the single-atom Pd1/g-C3N4 catalyst exhibited higher ethylene selectivity for hydrogenation of acetylene, we systematically investigate the mechanism of such reactions over Pd1/g-C3N4 by using the B3LYP method of density functional theory. We found that Pd1/g-C3N4 can catalytic acetylene hydrogenation with high of selectivity but low of activity energy, which is consistent with the experimental results.

Graphical Abstract

The diagram of the whole reaction path over single-atom Pd1/C3N4 catalyst and the corresponding energy barrier at each step.

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Acknowledgements

We gratefully acknowledge the National Natural Science Fundation of China (NSFC, Grant No. 21363020).

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering of Shihezi University, Shihezi, 832000, Xinjiang, China

    Yu Zhao, Mingyuan Zhu & Lihua Kang

  2. Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, Shihezi, 832000, Xinjiang, China

    Mingyuan Zhu & Lihua Kang

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  1. Yu Zhao
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Correspondence to Lihua Kang.

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Zhao, Y., Zhu, M. & Kang, L. The DFT Study of Single-Atom Pd1/g-C3N4 Catalyst for Selective Acetylene Hydrogenation Reaction. Catal Lett 148, 2992–3002 (2018). https://doi.org/10.1007/s10562-018-2532-z

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