Metadynamics-Biased ab Initio Molecular Dynamics Study of Heterogeneous CO2 Reduction via Surface Frustrated Lewis Pairs

Congratulations to Mireille Ghoussoub for publishing her first paper entitled “Metadynamics-Biased ab Initio Molecular Dynamics Study of Heterogeneous CO2 Reduction via Surface Frustrated Lewis Pairs” in the elite journal ACS Catalysis. Mireille investigated theoretically the effect of temperature on the surface FLP-driven RWGS reaction, CO2 + H2 à CO + H2O. She successfully probed for the first time the mechanism of the RGWS reaction over the defect laden In2O3−x(OH)y surface at finite temperatures of 20 and 180 °C. She was able to map the free energy surfaces for the entire reaction pathway, transition states and locations of energy minima, illustrated in the diagram, to obtain the energetics for the activation of H2 and the capture and reduction of CO2. Her results attest to the interesting types of surface chemistry that can be enabled by FLP surface sites, exemplified in this study by the heterogeneous RWGS reaction.

The full article can be read on the ACS Catalysis website.

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