Volume 7 Issue 3
Jun.  2022
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Ying Wang, Yamin Qi, Maohong Fan, Baojun Wang, Lixia Ling, Riguang Zhang. C2H2 semi-hydrogenation on the PdxMy cluster/graphdiyne catalysts: Effects of cluster composition and size on the activity and selectivity. Green Energy&Environment, 2022, 7(3): 500-511. doi: 10.1016/j.gee.2020.10.020
Citation: Ying Wang, Yamin Qi, Maohong Fan, Baojun Wang, Lixia Ling, Riguang Zhang. C2H2 semi-hydrogenation on the PdxMy cluster/graphdiyne catalysts: Effects of cluster composition and size on the activity and selectivity. Green Energy&Environment, 2022, 7(3): 500-511. doi: 10.1016/j.gee.2020.10.020
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C2H2 semi-hydrogenation on the PdxMy cluster/graphdiyne catalysts: Effects of cluster composition and size on the activity and selectivity

doi: 10.1016/j.gee.2020.10.020

  • a Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan, 030024, Shanxi, China;

  • b Departments of Chemical and Petroleum Engineering, University of Wyoming, Laramie, 82071, WY, USA;

  • c School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, 30332, GA, USA;

  • d School of Energy Resources, University of Wyoming, Laramie, 82071, WY, USA

Funds:

This work is financially supported by the National Natural Science Foundation of China (No. 21776193 and 21736007) and U.S. NSF-sponsored NCAR-Wyoming Supercomputing Center (NWSC).

  • Received date 15 July 2020, Accepted date 20 October 2020, RevRecd date 14 September 2020, Publish date 21 October 2020,
    Abstract
  • C2H2 semi-hydrogenation has been widely applied in industry to eliminate trace C2H2 from C2H4 feed. C2H2 semi-hydrogenation to C2H4 on a series of the newly designed catalysts, graphdiyne (GDY) as a new carbon allotrope supported different sizes of PdxMy clusters (PdxMy/GDY, M = Cu, Ag, Au, Ni; x+y = 1-3), were studied using DFT calculations. The results found that C2H2 semi-hydrogenation to C2H4 on PdxMy/GDY catalysts exhibits that both the activity and selectivity greatly depend on the composition and size of PdxMy/GDY catalysts. Surprisingly, our results for the first time discovered the Pd1/GDY catalyst with GDY supported the single atom Pd that presents the best selectivity and activity toward C2H4 formation compared to the previously reported catalysts so far in C2H2 semi-hydrogenation. This study would provide a theoretical clue for designing and screening out the potential catalysts with GDY supported small sizes of PdxMy and other metal clusters in C2H2 hydrogenation.

     

    • Y. W. and Y. Q. contributed equally to this work.
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