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Titanium dioxide (TiO$_2$) plays a central role in the study of artificialphotosynthesis, owing to its ability to perform photocatalytic water splitting.Despite over four decades of intense research efforts in this area, there isstill some debate over the nature of the first water monolayer on thetechnologically-relevant anatase TiO$_2$ (101) surface. In this work we usefirst-principles calculations to reverse-engineer the experimentalhigh-resolution X-ray photoelectron spectra measured for this surface in [Walleet al., J. Phys. Chem. C 115, 9545 (2011)], and find evidence supporting theexistence of a mix of dissociated and molecular water in the first monolayer.Using both semilocal and hybrid functional calculations we revise the currentunderstanding of the adsorption energetics by showing that the energetic costof water dissociation is reduced via the formation of a hydrogen-bondedhydroxyl-water complex. We also show that such a complex can provide anexplanation of an unusual superstructure observed in high-resolution scanningtunneling microscopy experiments.

Structure of a Water Monolayer on the Anatase TiO$_2$(101) Surface