Multi-Scale Assessment of Methanol Synthesis on ZrO2-on-Cu Inverse Catalysts

Abstract

Bridging atomistic insights with reactor-level performance is essential for catalyst evaluation. In this study, a multi-scale framework integrating DFT calculations, microkinetic modeling, and plug-flow reactor simulations was developed for ZrO2-on-Cu inverse catalysts. The model predicts methanol space–time yields of 0.60–0.65 g g⁻¹ h⁻¹ under industrial conditions. Interface site density emerges as the dominant descriptor controlling productivity, outweighing surface area effects. The approach provides a quantitative link between interface chemistry and macroscopic performance.