Dynamic Reconstruction of Cu–Oxide Interfacial Sites under Methanol-Forming CO₂ Hydrogenation Conditions

Understanding the dynamic nature of active sites is essential for improving Cu-based catalysts in CO2 hydrogenation to methanol. In this study, Cu–oxide catalysts were examined by operando X-ray absorption spectroscopy, in situ DRIFTS, H2-TPR, CO2-TPD, and steady-state kinetic tests. The optimized catalyst achieved a CO2 conversion of 15.2% and methanol selectivity of 79.6% at 250 °C and 3.0 MPa, giving a methanol space–time yield of 486.3 gMeOH kgcat⁻¹ h⁻¹. Operando spectra showed that partially reduced oxide species migrated toward Cu step sites during reaction, increasing the interfacial Cu–O–M coordination signal by 31.4%. Kinetic analysis indicated that the methanol formation rate was strongly correlated with the density of dynamic Cu–oxide boundary sites rather than total Cu surface area. These results demonstrate that the active structure of Cu-based catalysts is not static but continuously reconstructed under CO2 hydrogenation conditions.

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