2022
DOI: 10.1093/pnasnexus/pgac238
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Ionicity and hydrogen affinity of water layers on metals

Abstract: The ability of metal surfaces to dissociate hydrogen molecules is key to many ways that metals react to their environment. Often the barrier to dissociation is linked to the formation of surface hydrogen adatoms. Here we show that hydrogen can be more strongly bound to water-covered surfaces in the form of hydronium ions than as adatoms. Density functional theory reveals that the hydronium binding is proportional to the surface electronic work function. For the case of Pt(111), a particularly high work functio… Show more

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