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 M_n/GDY (M=Cu, Pd) catalysts with different cluster sizes, the activity of Pd_n/GDY is generally better than that of Cu_n/GDY; while the selectivity of Cu_n/GDY is better than that of Pd_n/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.

负载型催化剂的载体类型和簇大小强烈影响其对目标反应的催化性能。本研究旨在研究载体类型和簇大小对C ₂ H ₂半氢化反应的C ₂ H ₄选择性和活性的影响；利用密度泛函理论计算来说明不同碳材料负载不同尺寸金属簇的催化剂上的C ₂ H ₂半氢化机理。结果表明，对于不同碳材料负载的单原子Cu或Pd催化剂，载体类型对C ₂ H ₄影响较大。选择性和活性，其中GDY载体表现出优异的催化性能。在另一侧上，以将M _Ñ / GDY（M =铜，Pd）的具有不同的簇大小的催化剂，钯的活性_Ñ / GDY通常是比Cu更好_Ñ / GDY; Cu _n /GDY的选择性优于 Pd _n /GDY。有趣的是，Pd ₁ /GDY对 C ₂ H ₂具有出色的 C ₂ H ₄选择性和活性半氢化，归因于金属原子的适度马利肯电荷。该研究可为获得具有合适碳材料载体和簇大小的高效负载型催化剂提供有价值的结构线索。