PNNL

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.