Orbital-scale understanding on high-selective hydrogenation of acetylene over Pt1-Cu(111) catalyst

Acetylene hydrogenation is one of the essential industrial catalytic reactions. Revealing the insight of acetylene hydrogenation process, especially at orbital scale, is particularly crucial for the development of high-efficient catalysts. Here, we reported on the orbital-scale understanding of acetylene hydrogenation, utilizing Pt-1-Cu(1 1 1) and Pd-1-Cu(1 1 1) as model catalysts. The calculated results demonstrate that Pt-1-Cu(1 1 1) delivers high-selectivity and durability for acetylene hydrogenation, in which Pt-d(xz) and C2H4-pi(z)* orbital coupling holds the dominated role. Moreover, the orbital-scale understanding is applicable for extensive catalysts in acetylene hydrogenation. Thus, this work provides insights into acetylene hydrogenation precisely at orbital scale and may pave the way for the orbital catalyst design towards general catalysis. (C) 2021 Elsevier Ltd. All rights reserved.

Automated summary

Understanding acetylene hydrogenation process at orbital scale using Pt-1-Cu(1 1 1) and Pd-1-Cu(1 1 1) model catalysts can provide insights for catalyst design and pave the way for general catalysis.