Design Principles of Catalytic Materials for CO2 Hydrogenation to Methanol

Abstract

Heterogeneous catalysts are essential for thermocatalytic CO₂ hydrogenation to methanol, a key route for sustainable production of this vital platform chemical and energy carrier. The primary catalyst families studied include copper-based, indium oxide-based, and mixed zinc-zirconium oxides-based materials. Despite significant progress in their design, research is often compartmentalized, lacking a holistic overview needed to surpass current performance limits. This perspective introduces generalized design principles for catalytic materials in CO₂-to-methanol conversion, illustrating how complex architectures with improved functionality can be assembled from simple components (e.g., active phases, supports, and promoters). After reviewing basic concepts in CO₂-based methanol synthesis, engineering principles are explored, building in complexity from single to binary and ternary systems. As active nanostructures are complex and strongly depend on their reaction environment, recent progress in operando characterization techniques and machine learning approaches is examined. Finally, common design rules centered around symbiotic interfaces integrating acid-base and redox functions and their role in performance optimization are identified, pinpointing important future directions in catalyst design for CO₂ hydrogenation to methanol.

Keywords: CO2 hydrogenation; catalyst nanostructures; methanol synthesis; operando characterization; reducible metal oxides.