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O: Fachverband Oberflächenphysik
O 58: Solid-Liquid Interfaces: Reactions and Electrochemistry II
O 58.7: Vortrag
Mittwoch, 19. März 2025, 12:00–12:15, H4
Dynamics at metal-water interfaces for catalytic hydrogenation — Tien Le1, Shoutian Sun1, and •Bin Wang1,2 — 1University of Oklahoma, Norman, Oklahoma, US — 2Max Planck Institute for Sustainable Materials GmbH, Düsseldorf, Germany
The presence of water has been shown to enhance hydrogenation of polar chemical functional groups, such as C=O and N=O bonds, through proton shuttling. To demonstrate such rather sophisticated reaction pathways, explicit solvent models with dynamic change of local solvent structures should be considered. Beyond what we reported previously for water-promoted C=O hydrogenation in furfural, in this presentation, we will highlight how the dynamics of the local water structures within the first solvation shell may affect the hydrogenation kinetics. Specifically, we find that the activation barriers correlate well with some collective variables that determine the local configuration and relative positions of surface hydrogen and water. We further show that such dynamics of the metal-water interfaces can be manipulated by different approaches to tune the reaction kinetics. Our findings thus provide fundamental insights of this dynamic transformation at the solid-liquid interface and its impact on catalytic activity and selectivity.
Keywords: water; catalysis; dynamics; DFT; AIMD