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Annual Review of Physical Chemistry

Volume 75, 2024

Aqueous Titania Interfaces

Abstract

Water–metal oxide interfaces are central to many phenomena and applications, ranging from material corrosion and dissolution to photoelectrochemistry and bioengineering. In particular, the discovery of photocatalytic water splitting on TiO has motivated intensive studies of water-TiO interfaces for decades. So far, a broad understanding of the interaction of water vapor with several TiO surfaces has been obtained. However, much less is known about liquid water–TiO interfaces, which are more relevant to many practical applications. Probing these complex systems at the molecular level is experimentally challenging and is sometimes possible only through computational studies. This review summarizes recent advances in the atomistic understanding, mostly through computational simulations, of the structure and dynamics of interfacial water on TiO surfaces. The main focus is on the nature, molecular or dissociated, of water in direct contact with low-index defect-free crystalline surfaces. The hydroxyls resulting from water dissociation are essential in the photooxidation of water and critically affect the surface chemistry of TiO

Keyword(s): density functional theory, machine learning potentials, metal oxides, molecular dynamics, photocatalysis, water
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/content/journals/10.1146/annurev-physchem-090722-015957
2024-06-28
2025-04-30
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/content/journals/10.1146/annurev-physchem-090722-015957
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Aqueous Titania Interfaces
Annual Review of Physical Chemistry 75, 47 (2024); https://doi.org/10.1146/annurev-physchem-090722-015957
/content/journals/10.1146/annurev-physchem-090722-015957
/content/journals/10.1146/annurev-physchem-090722-015957
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