Interplay Between Hydrogen Bonding and Electron Solvation on Hydrated TiO2(110)
We present density functional theory calculations of partially hydrated or “wet”-electron states on H2O and H-covered TiO2(110) surfaces. Based on the investigation of different coverages and structures, we determine different patterns of hydrogen bonding for the chemisorbed H2O and H on TiO2(110). We find that a network of dangling H atoms can stabilize photoexcited electrons, in so-called wet-electron states. The energies of the wet-electron states correlate closely with the number and configuration of the dangling H atoms. The effect of the adsorbate chemisorption on the surface charge distribution is also discussed. The calculated energies of the wet-electron states are in good agreement with those measured in two-photon photoemission experiments.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 917590
- Journal Information:
- Physical Review. B, Condensed Matter, 73:195309-1-195309-10, Vol. 73; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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