Interplay between hydrogen bonding and electron solvation on hydratedTiO2(110)

摘要: We present density functional theory calculations of partially hydrated or “wet”-electron states on H2O and H-covered TiO2(110) surfaces. Based the investigation different coverages structures, we determine patterns hydrogen bonding for chemisorbed H TiO2(110). find that a network dangling atoms can stabilize photoexcited electrons, in so-called wet-electron states. The energies correlate closely with number configuration atoms. effect adsorbate chemisorption surface charge distribution is also discussed. calculated are good agreement those measured two-photon photoemission experiments.