Methanol Synthesis Over PdIn, In₂O₃, and CuZn From First-Principles Microkinetics: Similarities and Differences

Methanol synthesis via catalytic CO2 hydrogenation is an important reaction where a valuable fuel and chemical produced from greenhouse gas. In2O3- Pd-promoted In2O3 have experimentally shown promising activity selectivity, although the nature of active sites remains under debate. In this study, kinetic behavior potential in toward methanol competing reverse water–gas shift assessed by exploring pristine PdIn intermetallic phase using first-principles mean-field microkinetics. The modeled with PdIn(310) In2O3(110). results are compared to Zn-decorated Cu(211), representing commercial Cu/ZnO-based catalyst. shows better performance than both unpromoted Cu at conditions relevant industrial process. For all three systems we find that stabilization adsorbed hydrogen enhances methanol, which provides insights for further catalyst development.