期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 125, 期 24, 页码 13234-13246出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.1c00871
关键词
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资金
- Deutsche Forschungsgemeinschaft through the Research Training Group 2247, Quantum Mechanical Material Modeling-QM3
The reactive interaction of water with rutile remains a challenge to atomistic modeling techniques, but can be partly described by density functional tight binding. However, improvements are needed to accurately predict the low dissociation propensity of H2O. A reliable description of water surface reactivity is crucial for understanding the nonstoichiometric reconstruction of the Ti-rich (001) facet.
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 H-2 molecules.
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