Revealing the Correlation between Catalytic Selectivity and the Local Coordination Environment of Pt Single Atom

Single atom catalysts (SACs) have recently attracted great attention in heterogeneous catalysis and have been regarded as ideal models for investigating the strong interaction between metal and support. Despite the huge progress over the past decade, the deep understanding on the structure-performance correlation of SACs at a single atom level still remains to be a great challenge. In this study, we demonstrate that the variation in the coordination number of the Pt single atom can significantly promote the propylene selectivity during propyne semihydrogenation (PSH) for the first time. Specifically, the propylene selectivity greatly increases from 65.4% to 94.1% as the coordination number of Pt–O increases from ∼3.4 to ∼5, whereas the variation in the coordination number of Pt–O slightly influences the turnover frequency values of SACs. We anticipate that the present work may deepen the understanding on the structure-performance of SACs and also promote the fundamental research in single atom catalysis.