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• W3007054495 abstract "Understanding the dynamic changes at the active site during catalysis is a fundamental challenge that promises to improve catalytic properties. While performing Arrhenius studies during H2 oxidation over Au/TiO2 catalysts, we found different apparent activation energies (Eapp) depending on the feedwater pressure. This is partially attributed to changing numbers of metal–support interface (MSI) sites as water coverage changes with temperature. Constant water coverage studies showed two kinetic regimes: fast heterolytic H2 activation directly at the MSI (Eapp ∼ 25 kJ/mol) and significantly slower heterolytic H2 activation mediated by water (Eapp ∼ 45 kJ/mol). The two regimes had significantly different kinetics, suggesting a complicated mechanism of water poisoning. Density functional theory (DFT) showed water has minor effects on the reaction thermodynamics, primarily attributable to intrinsic differences in surface reactivity of different Au sites in the DFT model. The DFT model suggested significant surface restructuring of the TiO2 support during heterolytic H2 adsorption; evidence for this phenomenon was observed during in situ infrared spectroscopy experiments. A monolayer of water on the hydroxylated TiO2 surface increased the H2 dissociation activation barrier by ∼0.2 eV, in good agreement the difference in experimentally measured values. DFT calculations suggested H2 activation goes through a proton-coupled electron-transfer-like mechanism. During proton transfer to a basic support hydroxyl group, electron density is distributed through the gold nanorod and partially localized on the protonated support hydroxyl group. Water slows H2 activation by slowing this H+ transfer, forcing negative charge buildup on the Au and increasing the transition state energy." @default.
• W3007054495 created "2020-03-06" @default.
• W3007054495 creator A5018476423 @default.
• W3007054495 creator A5029991019 @default.
• W3007054495 creator A5041713398 @default.
• W3007054495 creator A5044074437 @default.
• W3007054495 creator A5091437984 @default.
• W3007054495 date "2020-02-21" @default.
• W3007054495 modified "2023-10-14" @default.
• W3007054495 title "Water Poisons H₂ Activation at the Au–TiO₂ Interface by Slowing Proton and Electron Transfer between Au and Titania" @default.
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• W3007054495 doi "https://doi.org/10.1021/jacs.9b13729" @default.
• W3007054495 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32083865" @default.
• W3007054495 hasPublicationYear "2020" @default.
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