C2H2 semi-hydrogenation on the Pdshell@Mcore (M = Cu, Ag, Au) alloy catalysts: The influence of shell Pd ensemble form on the catalytic activity and selectivity

To reveal the influence of shell Pd ensemble form in the core-shell Pd@M (M = Cu, Ag, Au) catalysts on the catalytic performance of C2H2 semi-hydrogenation, the mechanism of C2H2 semi-hydrogenation on Pd@M catalysts with different shell Pd ensemble are fully investigated using DFT and microkinetic modeling calculations. The results show that C2H4 selectivity and its formation activity closely depend on the shell Pd ensemble form; among Pd@Cu with different shell Pd ensemble, C2H4 selectivity and its formation activity has a volcano curve relationship with the d-band center of Pd@Cu, in which Pd-7@Cu with the shell Pd ensemble of dimer and trimer is the best due to the moderate d-band center. The same things also occur on the Pd@Ag and Pd@Au. It is proposed that controlling the ensemble form of shell noble-metal Pd may be a good way to adjust the catalytic performance toward the selective hydrogenation of other alkynes. (C) 2021 Elsevier Ltd. All rights reserved.

Automated summary

The study investigates the influence of shell Pd ensemble form on the catalytic performance of core-shell Pd@M catalysts in C2H2 semi-hydrogenation. It is found that the C2H4 selectivity and activity are closely related to the shell Pd ensemble form, with different forms having different effects. Moderately located d-band center plays a positive role in reaction performance, suggesting that controlling the ensemble form of shell Pd may be a method to adjust catalytic performance.