Abstract IMCs-containing Pd show excellent catalytic performance toward C2H2 semi-hydrogenation and a long-term stability, however, the effects of doping metal type and ratio for IMCs-containing Pd on the catalytic performance is still unclear. In this work, C2H2 semi-hydrogenation on PdM(M = Cu, Ag, Au) IMCs with Pd/M ratio of 1/3, 1/1 and 3/1 are studied using DFT calculations. The results indicate that Pd1Cu3, Pd1Ag1 and Pd1Au1 IMCs catalysts show better activity and selectivity toward C2H4 formation and inhibit the formation of green oil (the liquid part of C4+ hydrocarbons), especially, PdCu is better than PdAg and PdAu. Among these catalysts, PdCu3 with surface isolated Pd atom as active sites is the most suitable considering the cost and catalytic performance. This work gives out valuable clues for the design of IMCs-containing Pd catalysts in C2H2 semi-hydrogenation, which have broad impact on the development of IMCs-containing Pd catalysts.

中文翻译：

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掺杂金属类型和比例对含金属间化合物Pd催化剂C2H2半加氢催化性能的影响

摘要 含 IMCs 的 Pd 对 C2H2 半氢化表现出优异的催化性能和长期稳定性，但掺杂金属类型和比例对含 IMCs 的 Pd 催化性能的影响尚不清楚。在这项工作中，使用 DFT 计算研究了 PdM（M = Cu、Ag、Au）IMC 上的 C2H2 半氢化，其中 Pd/M 的比例为 1/3、1/1 和 3/1。结果表明，Pd1Cu3、Pd1Ag1和Pd1Au1 IMCs催化剂对C2H4的形成表现出更好的活性和选择性，抑制绿油（C4+烃的液体部分）的形成，尤其是PdCu优于PdAg和PdAu。在这些催化剂中，考虑到成本和催化性能，以表面孤立的 Pd 原子为活性位点的 PdCu3 是最合适的。