Theoretical studies about C2H2 semi-hydrogenation on the carbon material supported metal cluster catalysts: Influences of support type and cluster size on the catalytic performance

Abstract

The support type and cluster size of the supported catalysts strongly affect their catalytic performance toward the targeted reaction. This study is designed to investigate the influences of support type and cluster size on C2H4 selectivity and activity of C2H2 semi-hydrogenation; density functional theory calculations were utilized to illustrate C2H2 semi-hydrogenation mechanism on the catalysts with the different carbon material supported different sizes of metal clusters. The results show that for the different carbon material supported single-atom Cu or Pd catalysts, the support types greatly affect C2H4 selectivity and activity, among them, GDY support shows excellent catalytic performance. On the other side, as to the Mn/GDY (M=Cu, Pd) catalysts with different cluster sizes, the activity of Pdn/GDY is generally better than that of Cun/GDY; while the selectivity of Cun/GDY is better than that of Pdn/GDY. Interestingly, Pd1/GDY presents excellent C2H4 selectivity and activity for C2H2 semi-hydrogenation, attributing to its moderate Mulliken charge of metal atoms. This study could provide valuable structure clue for the obtaining of highly-efficient supported catalysts with suitable carbon material support and cluster size.