The active sites of Cu–ZnO catalysts for water gas shift and CO hydrogenation reactions

TLDR: In this article, a comprehensive experimental and theoretical calculation study of a series of ZnO/Cu nanocrystals inverse catalysts with well-defined Cu structures was conducted to identify the active sites of Cu-ZnO catalysts for water gas shift and CO hydrogenation reactions.

Abstract: Cu–ZnO–Al2O3 catalysts are used as the industrial catalysts for water gas shift (WGS) and CO hydrogenation to methanol reactions. Herein, via a comprehensive experimental and theoretical calculation study of a series of ZnO/Cu nanocrystals inverse catalysts with well-defined Cu structures, we report that the ZnO–Cu catalysts undergo Cu structure-dependent and reaction-sensitive in situ restructuring during WGS and CO hydrogenation reactions under typical reaction conditions, forming the active sites of CuCu(100)-hydroxylated ZnO ensemble and CuCu(611)Zn alloy, respectively. These results provide insights into the active sites of Cu–ZnO catalysts for the WGS and CO hydrogenation reactions and reveal the Cu structural effects, and offer the feasible guideline for optimizing the structures of Cu–ZnO–Al2O3 catalysts. Identification of active sites of a catalyst is the Holy Grail in heterogeneous catalysis. Here, the authors successfully identify the CuCu(100)- hydroxylated ZnO ensemble and CuCu(611)Zn alloy as the active sites of Cu-ZnO catalysts for water gas shift and CO hydrogenation reactions, respectively.