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Title: Interplay Between Hydrogen Bonding and Electron Solvation on Hydrated TiO2(110)

Abstract

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.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
917590
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter, 73:195309-1-195309-10; Journal Volume: 73
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; ATOMS; BONDING; CHARGE DISTRIBUTION; CHEMISORPTION; CONFIGURATION; ELECTRONS; FUNCTIONALS; HYDROGEN; PHOTOEMISSION; SOLVATION; TITANIUM OXIDES; Environmental Molecular Sciences Laboratory

Citation Formats

Zhao, Jin, Li, Bin, Jordan, Kenneth D., Yang, Jinlong, and Petek, Hrvoje. Interplay Between Hydrogen Bonding and Electron Solvation on Hydrated TiO2(110). United States: N. p., 2006. Web. doi:10.1103/PhysRevB.73.195309.
Zhao, Jin, Li, Bin, Jordan, Kenneth D., Yang, Jinlong, & Petek, Hrvoje. Interplay Between Hydrogen Bonding and Electron Solvation on Hydrated TiO2(110). United States. doi:10.1103/PhysRevB.73.195309.
Zhao, Jin, Li, Bin, Jordan, Kenneth D., Yang, Jinlong, and Petek, Hrvoje. Tue . "Interplay Between Hydrogen Bonding and Electron Solvation on Hydrated TiO2(110)". United States. doi:10.1103/PhysRevB.73.195309.
@article{osti_917590,
title = {Interplay Between Hydrogen Bonding and Electron Solvation on Hydrated TiO2(110)},
author = {Zhao, Jin and Li, Bin and Jordan, Kenneth D. and Yang, Jinlong and Petek, Hrvoje},
abstractNote = {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.},
doi = {10.1103/PhysRevB.73.195309},
journal = {Physical Review. B, Condensed Matter, 73:195309-1-195309-10},
number = ,
volume = 73,
place = {United States},
year = {Tue May 09 00:00:00 EDT 2006},
month = {Tue May 09 00:00:00 EDT 2006}
}