Using anion photoelectron spectroscopy of cluster models to gain insights into mechanisms of catalyst-mediated H2 production from water

Physical Chemistry Chemical Physics : PCCP
Abbey J McMahon, Caroline Chick Jarrold

Abstract

Metal oxide cluster models of catalyst materials offer a powerful platform for probing the molecular-scale features and interactions that govern catalysis. This perspective gives an overview of studies implementing the combination of anion photoelectron (PE) spectroscopy and density functional theory calculations toward exploring cluster models of metal oxides and metal-oxide supported Pt that catalytically drive the hydrogen evolution reaction (HER) or the water-gas shift reaction. The utility in the combination of these experimental and computational techniques lies in our ability to unambiguously determine electronic and molecular structures, which can then connect to results of reactivity studies. In particular, we focus on the activity of oxygen vacancies modeled by suboxide clusters, the critical mechanistic step of forming proximal metal hydride and hydroxide groups as a prerequisite for H2 production, and the structural features that lead to trapped dihydroxide groups. The pronounced asymmetric oxidation found in heterometallic group 6 oxides and near-neighbor group 5/group 6 results in higher activity toward water, while group 7/group 6 oxides form very specific stoichiometries that suggest facile regeneration. Studies...Continue Reading

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Citations

Feb 24, 2021·The Journal of Physical Chemistry. a·Gaoxiang LiuKit H Bowen
Sep 1, 2021·The Journal of Physical Chemistry Letters·Jiao-Jiao ChenSheng-Gui He

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