Reaction Path Analysis of CO2 Reduction to Methanol through Multisite Microkinetic Modelling over Cu/ZnO/Al2O3 Catalysts

The changing hierarchical structure of the applied heterogeneous Cu/ZnO/Al2O3 material during methanol synthesis reactions hinders an efficient engineered process condition optimization, causing sub-optimal functional performance. A robust literature comparison is conducted to determine that activity tightly coupled with Cu–Zn interactions. In order investigate this physical behaviour further, characteristic experimental data acquired through catalytic reactor tests activated commercial catalyst, aged at different input measurements, monitored and characterized by Brunauer–Emmett–Teller (BET), X-ray diffraction (XRD), scanning transmission electron microscopy (STEM) energy dispersive spectroscopy (EDS), photoelectron (XPS), H2 transient adsorption (TA) N2O pulsed surface oxidation (PSO) methodologies. It shown apparent rate law, exponents activation energies do not vary significantly increasing ZnOX coverage from 7% 23 %, while all over-layer catalytically active. For over 7%, a highly-dispersed Al2O3 decreases measured intrinsic kinetics site, implying steric hindrance effect. Finally, building on unveiled chemical relations, thorough multisite system micro-kinetic model, based systematic contribution analysis, mechanisms quantitative density theory (DFT) constants developed. Values were optimized using sequential screening results for industrially relevant application (the temperatures 160–260 °C, 50 bar pressure, 12,000–200,000 h–1 gas hourly space velocity (GHSV) flow relative feed compositions). Designed mathematical relationships can therefore be utilised accurately predict turnover, selectivity stability/deactivation in correspondence Cu.