Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions

Liu, Sihang; Vijay, Sudarshan; Xu, Mianle; Cao, Ang; Prats, Hector; Kastlunger, Georg; Heenen, Hendrik H.; Govindarajan, Nitish

doi:10.1063/5.0157573

Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions

Journal Article · Tue Aug 22 00:00:00 EDT 2023 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0157573· OSTI ID:2008191

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Technical University of Denmark (DTU), Lyngby (Denmark)
Technical University of Denmark (DTU), Lyngby (Denmark); University College London (United Kingdom)
Technical University of Denmark (DTU), Lyngby (Denmark); Fritz Haber Institute of the Max Planck Society, Berlin (Germany)
Technical University of Denmark (DTU), Lyngby (Denmark); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Metal–water interfaces are central to understanding aqueous-phase heterogeneous catalytic processes. However, the explicit modeling of the interface is still challenging as it necessitates extensive sampling of the interfaces’ degrees of freedom. 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 on all the metal–water interfaces compared to the metal–gas interfaces considered in this work. This destabilization is a result of the energetic penalty associated with the displacement of water molecules near the surface upon adsorption of furfural, further evidenced by a linear correlation between solvation energy and the change in surface water coverage. To predict solvation energies without the need for computationally expensive AIMD simulations, we demonstrate OH binding energy as a good descriptor to estimate the solvation energies of furfural. Using microkinetic modeling, we further explain the origin of the activity for furfural hydrogenation on intrinsically strong-binding metals under aqueous conditions, i.e., the endothermic solvation energies for furfural adsorption prevent surface poisoning. In conclusion, our work sheds light on the development of active aqueous-phase catalytic systems via rationally tuning the solvation energies of reaction intermediates.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2008191

Report Number(s):: LLNL--JRNL-847196; 1071740

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 8 Vol. 159; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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