Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 13: Solid-Liquid Interfaces I: Electrocatalysis and Photoelectrochemistry

O 13.8: Vortrag

Montag, 1. April 2019, 16:45–17:00, H16

Hydration structures of brookite TiO₂ (210) before and after UV irradiation — •Lei Yang¹, Eero Holmstrom², Takeshi Fukuma³, and Adam Foster² — ¹WPI Nano Life Science Institute, Kanazawa University, Kanazawa 920-1192, Japan — ²COMP, School of Science, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland — ³Division of Electrical Engineering and Computer Science, Kanazawa University, Kanazawa 920-1192, Japan

TiO₂/H₂O interface has attracted wide attention due to the photocatalytic capabilities of this system. While rutile and anatase have been intensively researched, the brookite phase remains to be much less explored, despite its significant potential applications in CO₂ reduction and water splitting. Targeting these photocatalytic applications, we carried out ab initio molecular dynamics (AIMD) simulations and atomic force microscopy (AFM) as well as attenuated total internal reflection (ATR-IR) spectroscopy measurements to elucidate the hydration structures of brookite (210) surface before and after ultraviolet irradiation. We show the surface to feature a higher hydrophilicity and the interface to present a different topography after irradiation in our experiments. Simulations were performed to provide a molecular-level explanation for the topographic difference between the hydration structures of surfaces with different hydrophilicities on the basis of hydrogen bonding. The difference in vibrational properties is predicted by AIMD as well, which needs to be further validated by ATR-IR measurements.