Exploring active surfaces of ZnxCryOz for syngas conversion via MLPs simulation

Our research focuses on the ZnxCryOz heterogeneous catalyst, particularly its application in converting syngas (CO/H2) into light olefins—a critical industrial process. The outcomes of this research provide several key insights: (a) We examine the potential active surface of ZnO, exploring how the concentration and distribution of oxygen vacancies (OVs) influence the catalytic activation of syngas conversion. (b) We establish principles for investigating metal-doped metal oxides towards CO activation, offering a methodological framework to study active surfaces in metal-doped system.

(c) We propose a comprehensive methodological framework for identifying true active surfaces in complex heterogeneous catalyst systems, encompassing Bulk Stability (Phase Separation vs. Phase Mixing), Surface Stability (Thermodynamic/Dynamic) and Reaction Activity Evaluation. This approach significantly contributes to the field of catalysis by identifying the true active surfaces under the reaction conditions, thereby aiding in the rational design and optimization of next-generation catalysts.

Our research guides future theoretical studies and practical applications, paving the way for the development of superior catalysts that can efficiently accelerate industrially significant chemical reactions.<br><br><i>Thesis is embargoed until 31 December 2027.</i>