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Knowledge of the frontier levels' alignment prior to photo-irradiation isnecessary to achieve a complete quantitative description of H$_2$Ophotocatalysis on TiO$_2$(110). Although H$_2$O on rutile TiO$_2$(110) has beenthoroughly studied both experimentally and theoretically, a quantitative valuefor the energy of the highest H$_2$O occupied levels is still lacking. Forexperiment, this is due to the H$_2$O levels being obscured by hybridizationwith TiO$_2$(110) levels in the difference spectra obtained via ultravioletphotoemission spectroscopy (UPS). For theory, this is due to inherentdifficulties in properly describing many-body effects at theH$_2$O-TiO$_2$(110) interface. Using the projected density of states (DOS) fromstate-of-the-art quasiparticle (QP) $G_0W_0$, we disentangle the adsorbate andsurface contributions to the complex UPS spectra of H$_2$O on TiO$_2$(110). Weperform this separation as a function of H$_2$O coverage and dissociation onstoichiometric 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 peaksbetween 5 and 1 eV below the TiO$_2$(110) valence band maximum (VBM). Thesepeaks have both intermolecular and interfacial bonding and antibondingcharacter. We find the highest occupied levels of H$_2$O adsorbed intact anddissociated on stoichiometric TiO$_2$(110) are 1.1 and 0.9 eV below the VBM. Wealso find a similar energy of 1.1 eV for the highest occupied levels of H$_2$Owhen adsorbed dissociatively on a bridging O vacancy of the reduced surface. Inboth cases, these energies are significantly higher (by 0.6 to 2.6 eV) thanthose estimated from UPS difference spectra, which are inconclusive in thisenergy region. Finally, we apply self-consistent QP$GW$ (scQP$GW$1) to obtainthe ionization potential of the H$_2$O-TiO$_2$(110) interface.

Quasiparticle interfacial level alignment of highly hybridized frontier levels: H$_2$O on TiO$_2$(110)