Abstract
Industrial CO2 hydrogenation operates over a wide pressure range, yet pressure effects at inverse catalysts remain underexplored. In this study, DFT-parameterized microkinetic models were developed to investigate reaction behavior between 10 and 50 bar. ZrO2-modified Cu surfaces maintain high methanol selectivity (>70%) across the entire pressure range, whereas bare Cu shifts toward CO formation above 30 bar. Apparent activation energies decrease from 84 to 52 kJ mol⁻¹ upon ZrO2 modification. The pressure-dependent analysis reveals that interfacial sites buffer hydrogen coverage fluctuations, stabilizing methanol pathways under high-pressure conditions. These insights explain the superior robustness of inverse catalysts under industrial operation.
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Copyright (c) 2026 Thomas R. Davies , Chloe A. Thompson , Lucas M. Wright (Author)