Abstract:Metal|water interfaces are central to understanding aqueous phase heterogeneous catalytic processes. However, it is challenging to model the interactions between metal surfaces, adsorbates and the solvent water molecules at the interface. Herein, we use ab-initio molecular dynamics (AIMD) simulations to study the adsorption of furfural, a platform biomass chemical on several catalytically relevant metal|water interfaces (Pt, Rh, Pd, Cu and Au) at low coverages. We find that furfural adsorption is destabilized … Show more
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