C2H2 selective hydrogenation over the CuxMy or PdxNy intermetallic compounds: The influences of partner metal type and ratio on the catalytic performance

• DOI: 10.1016/j.mcat.2021.111660
• Publication Date: 2021-06-07T17:39:08Z
• Authors: Wenjuan Zheng; Lixuan Ma; Baojun Wang; Jungang Wang; Riguang Zhang
• Keywords: Thermal Stability

Abstract The CuxMy and PdxNy intermetallic compounds (IMCs) have exhibited better catalytic performance in hydrogenation reactions; however, for C2H2 selective hydrogenation, the most suitable partner metal type and ratio among CuxMy and PdxNy still remain unclear. This study investigated C2H2 selective hydrogenation on the CuxMy(M = Zn, Pt, Ni, Pd, Au and Ag) and PdxNy(N = Zn, Ga, In, Sn, Cu, Ag and Au) with different Cu/M and Pd/N ratios using density functional theory calculations, the results reveal that Cu3Pd1 IMCs with the surface isolated single-atom Pd anchored into the IMCs bulk as active center may serve as a promising catalyst for C2H2 selective hydrogenation due to industrially practical activity and selectivity for C2H4 formation, thermal stability, sufficient hydrogen source and green oil suppression, which is better than the previously reported single-atom Pd catalysts. This work would provide a guideline to design and screen out promising intermetallic compounds to catalyze selective hydrogenation of alkynes.