Berlin 2024 – scientific programme
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O: Fachverband Oberflächenphysik
O 60: Solid-Liquid Interfaces III: Reactions and Electrochemistry
O 60.10: Talk
Wednesday, March 20, 2024, 17:30–17:45, MA 042
Power of the interface: Understanding (electro-)valorization of biomass-derived chemicals — •Sihang Liu1, Nitish Govindarajan2, and Georg Kastlunger1 — 1Catalysis Theory Center, Department of Physics, Technical University of Denmark (DTU), 2800 Kgs. Lyngby, Denmark — 2Materials Science Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States
In this contribution, we combine grand-canonical density functional theory (GC-DFT) calculations, microkinetic modeling, ab initio molecular dynamics (AIMD) and experiments to study aqueous-phase furfural adsorption on various transition metal surfaces and understand trends in reactivity of copper for furfural electroreduction. Using AIMD simulations of the metal-water interfaces, we find furfural binding strength in aqueous phase is reduced due to water replacement and reorganization. We then identify the binding energy of OH in vacuum to be a good descriptor to estimate the solvation energy of furfural(Ref1). In the latter study on Cu electrodes, we combine GC-DFT based microkinetic modeling and pH dependent experiments to highlight the predominant role of proton-coupled electron transfer-based pathways and elucidate the possible rate-determining steps towards furfuryl alcohol and 2-methyl furan, respectively(Ref2). Our work improves understandings of interfacial catalysis and chemistry to upgrade furfural and other biomass-derived chemicals. 1. Liu et al. J. Chem. Phys. 2023, 159, 084702 2. Liu et al. EES. Catal., 2023, 1, 539-551
Keywords: metal-water interfaces; electrocatalysis; biomass valorization; furfural reduction; ab initio molecular dynamics