| Summary: | 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 B<sub>12</sub>N<sub>12</sub> 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 B<sub>11</sub>N<sub>12</sub>Ni and B<sub>12</sub>N<sub>11</sub>Ni clusters, which have different doping sites, we determined the activities of these two catalysts to be similar to each other; however, the B<sub>11</sub>N<sub>12</sub>Ni 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 B<sub>11</sub>N<sub>12</sub>Ni cluster. As a new type of nickel-based single-atom catalyst, B<sub>11</sub>N<sub>12</sub>Ni clusters may have research value in the selective hydrogenation of acetylene.
|
|---|
