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Hydrogen incorporation in native surface oxides of metal alloys oftencontrols the onset of metal hydriding, with implications for materialscorrosion and hydrogen storage. A key representative example is titania, whichforms as a passivating layer on a variety of titanium alloys for structural andfunctional applications. These oxides tend to be structurally diverse,featuring polymorphic phases, grain boundaries, and amorphous regions thatgenerate a disparate set of unique local environments for hydrogen. Here, weintroduce a workflow that can efficiently and accurately navigate thiscomplexity. First, a machine learning force field, trained on ab initiomolecular dynamics simulations, was used to generate amorphous configurations.Density functional theory calculations were then performed on these structuresto identify local oxygen environments, which were compared against experimentalobservations. Second, to classify subtle differences across the disorderedconfiguration space, we employ a graph-based sampling procedure. Finally, localhydrogen binding energies are computed using exhaustive density functionaltheory calculations on representative configurations. We leverage thismethodology to show that hydrogen binding energetics are described by localoxygen coordination, which in turn is affected by stoichiometry. Together theseresults imply that hydrogen incorporation and transport in TiO$_x$ can betailored through compositional engineering, with implications for improvingperformance and durability of titanium-derived alloys in hydrogen environments.

Hydrogen in Disordered Titania: Connecting Local Chemistry, Structure, and Stoichiometry through Accelerated Exploration