Public Research Seminar by Sustainable Energy and Environment Thrust, Function Hub, HKUST(GZ) - Computational Multiscale Modeling for Selective Methane Conversion over Copperbased Metal Oxide Catalysts: From Mechanistic understanding toward Rational Catalyst Optimization

The high abundance of natural gas on the planet, with methane (CH4) as its main component, has led to a strong interest in using CH4 as feedstock or building block to produce high value chemicals. The valorization of CH4 can enable the efficient utilization, transportation, and storage of abundant natural gas, help to prevent global warming, and contribute to global endeavor for carbon neutrality. This seminar research focuses on the copper (Cu)-based metal oxide catalysts to enable the selective methane to methanol (CH4→CH3OH) conversion by multiscale modellings (density functional theory (DFT) calculations and kinetic Monte Carlo (KMC) simulations), going from understanding of mechanism and active sites toward rational catalyst optimization. Specifically, the theoretical study presented here reveals that the high CH3OH selectivity can be achieved by well controlling the interfacial structure between MOx (M = Ce, Zn, Sn) nanostructures and Cu2O/Cu(111) support and oxidizing agents, oxygen (O2) and/or water (H2O). In addition, this study provides new insights into how the multiple sites of a MOx/Cu2O/Cu(111) catalyst function in a synergetic way to enable the selective CH4→CH3OH conversion. More importantly, it enables identification of effective descriptors, the extraction of general design principles and thus the screening at a theoretical level of advanced Cu-based metal oxide catalysts to achieve high CH4 conversion and high CH3OH selectivity.