Format:
Illustrationen, Diagramme
ISSN:
1932-7455
Content:
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modeling techniques rooted in quantum mechanics. We show that static geometries of stoichiometric TiO2/water interfaces can be described well by density functional tight binding. However, this method needs further improvements to reproduce the low dissociation propensity of H2O after adsorption predicted by density functional theory (DFT). A reliable description of the surface reactivity of water is fundamental to investigate the nonstoichiometric reconstruction of the (001) facet rich in Ti interstitials. Calculations based on DFT predict the transition temperature for the onset of reconstruction in remarkable agreement with experiments and suggest that this surface, in contact with liquid water, can promote spontaneous H2O splitting and formation of H2 molecules.
Note:
Gesehen am 10.07.2023
In:
The journal of physical chemistry 〈Washington, DC〉 / C, Washington, DC : Soc., 2007, 125(2021), 24, Seite 13234–13246, 1932-7455
In:
volume:125
In:
year:2021
In:
number:24
In:
pages:13234–13246
Language:
English
DOI:
10.1021/acs.jpcc.1c00871
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