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

• Main Authors: Yun Wang, Lihua Kang
• Format: Article
• Language: English
• Published: MDPI AG 2020-01-01
• Series: Catalysts
• Subjects: selective hydrogenation; b₁₂n₁₂; dft; non-precious metal
• Online Access: https://www.mdpi.com/2073-4344/10/1/115

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.