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Open AccessArticle

Selective Hydrogenation of Acetylene Catalysed by a B12N12 Cluster Doped with a Single Nickel Atom: A DFT Study

by Yun Wang and Lihua Kang *
School of Chemistry & Chemical Engineering, Shihezi University, Shihezi 832003, Xinjiang, China
Author to whom correspondence should be addressed.
Catalysts 2020, 10(1), 115;
Received: 9 December 2019 / Revised: 2 January 2020 / Accepted: 9 January 2020 / Published: 13 January 2020
(This article belongs to the Special Issue Recent Advances in Nickel-Based Catalysts)
To obtain a catalyst based on a non-precious metal that can replace traditional palladium-based selective catalysts of acetylene hydrogenation, the catalytic performances of two different configurations of a B12N12 cluster doped with a single nickel atom were studied by a density functional theory computational approach. After analysing the effect that the adsorption of reactants onto the clusters has on the reaction path, we determined the lowest energy path for the acetylene double hydrogenation. Comparing the acetylene hydrogenation activities and ethylene product selectivities of the B11N12Ni and B12N11Ni clusters, which have different doping sites, we determined the activities of these two catalysts to be similar to each other; however, the B11N12Ni cluster was calculated to have higher selectivity for ethylene as a product. This difference may be related to the moderate adsorption of hydrogen and acetylene on the B11N12Ni cluster. As a new type of nickel-based single-atom catalyst, B11N12Ni clusters may have research value in the selective hydrogenation of acetylene. View Full-Text
Keywords: selective hydrogenation; B12N12; DFT; non-precious metal selective hydrogenation; B12N12; DFT; non-precious metal
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MDPI and ACS Style

Wang, Y.; Kang, L. Selective Hydrogenation of Acetylene Catalysed by a B12N12 Cluster Doped with a Single Nickel Atom: A DFT Study. Catalysts 2020, 10, 115.

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