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

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 the active sites of Cu-ZnO catalysts for water gas shift and CO hydrogenation reactions

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 Cu-ZnO 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 conclude the long-existing debates and provide the feasible guideline for optimizing the structures of Cu-ZnO-Al2O3 catalysts.

Transition-state scaling relations in zeolite catalysis: influence of framework topology and acid-site reactivity

Transition-state enthalpies in olefin–methanol reactions scale linearly with ammonia adsorption enthalpy as descriptor of acid site reactivity in zeolite catalysis. The slopes of these scaling relations vary with dispersion interaction with the framework.