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- W4317952719 endingPage "2940" @default.
- W4317952719 startingPage "2930" @default.
- W4317952719 abstract "Surface terminations and defects play a central role in determining how water interacts with metal oxides, thereby setting important properties of the interface that govern reactivity such as the type and distribution of hydroxyl groups. However, the interconnections between facets and defects remain poorly understood. This limits the usefulness of conventional notions such as that hydroxylation is controlled by metal cation exposure at the surface. Here, using hematite (α-Fe2O3) as a model system, we show how oxygen vacancies overwhelm surface cation-dependent hydroxylation behavior. Synchrotron-based ambient-pressure X-ray photoelectron spectroscopy was used to monitor the adsorption of molecular water and its dissociation to form hydroxyl groups in situ on (001), (012), or (104) facet-engineered hematite nanoparticles. Supported by density functional theory calculations of the respective surface energies and oxygen vacancy formation energies, the findings show how oxygen vacancies are more prone to form on higher energy facets and induce surface hydroxylation at extremely low relative humidity values of 5 × 10–5%. When these vacancies are eliminated, the extent of surface hydroxylation across the facets is as expected from the areal density of exposed iron cations at the surface. These findings help answer fundamental questions about the nature of reducible metal oxide–water interfaces in natural and technological settings and lay the groundwork for rational design of improved oxide-based catalysts." @default.
- W4317952719 created "2023-01-25" @default.
- W4317952719 creator A5009435486 @default.
- W4317952719 creator A5026827869 @default.
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- W4317952719 creator A5063830004 @default.
- W4317952719 creator A5064240514 @default.
- W4317952719 creator A5088380075 @default.
- W4317952719 date "2023-01-25" @default.
- W4317952719 modified "2023-09-26" @default.
- W4317952719 title "Interplay between Facets and Defects during the Dissociative and Molecular Adsorption of Water on Metal Oxide Surfaces" @default.
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