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• W3103128311 endingPage "251" @default.
• W3103128311 startingPage "239" @default.
• W3103128311 abstract "Knowledge of the frontier levels' alignment prior to photo-irradiation is necessary to achieve a complete quantitative description of H$_2$O photocatalysis on TiO$_2$(110). Although H$_2$O on rutile TiO$_2$(110) has been thoroughly studied both experimentally and theoretically, a quantitative value for the energy of the highest H$_2$O occupied levels is still lacking. For experiment, this is due to the H$_2$O levels being obscured by hybridization with TiO$_2$(110) levels in the difference spectra obtained via ultraviolet photoemission spectroscopy (UPS). For theory, this is due to inherent difficulties in properly describing many-body effects at the H$_2$O-TiO$_2$(110) interface. Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) $G_0W_0$, we disentangle the adsorbate and surface contributions to the complex UPS spectra of H$_2$O on TiO$_2$(110). We perform this separation as a function of H$_2$O coverage and dissociation on stoichiometric and reduced surfaces. Due to hybridization with the TiO$_2$(110) surface, the H$_2$O 3a$_1$ and 1b$_1$ levels are broadened into several peaks between 5 and 1 eV below the TiO$_2$(110) valence band maximum (VBM). These peaks have both intermolecular and interfacial bonding and antibonding character. We find the highest occupied levels of H$_2$O adsorbed intact and dissociated on stoichiometric TiO$_2$(110) are 1.1 and 0.9 eV below the VBM. We also find a similar energy of 1.1 eV for the highest occupied levels of H$_2$O when adsorbed dissociatively on a bridging O vacancy of the reduced surface. In both cases, these energies are significantly higher (by 0.6 to 2.6 eV) than those estimated from UPS difference spectra, which are inconclusive in this energy region. Finally, we apply self-consistent QP$GW$ (scQP$GW$1) to obtain the ionization potential of the H$_2$O-TiO$_2$(110) interface." @default.
• W3103128311 created "2020-11-23" @default.
• W3103128311 creator A5001002767 @default.
• W3103128311 creator A5011994621 @default.
• W3103128311 creator A5046265374 @default.
• W3103128311 creator A5090435479 @default.
• W3103128311 date "2014-12-03" @default.
• W3103128311 modified "2023-10-18" @default.
• W3103128311 title "Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H₂O on TiO₂(110)" @default.
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• W3103128311 doi "https://doi.org/10.1021/ct500779s" @default.
• W3103128311 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26574222" @default.
• W3103128311 hasPublicationYear "2014" @default.

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