The structure of formate on TiO₂(110) by scanned-energy and scanned-angle photoelectron diffraction

We have used high- and low-energy X-ray photoelectron diffraction to determine the structure of formate adsorbed on TiO2(110). Formate binds to the surface through both oxygens to pairs of neighboring Ti4+ cations oriented along [001] to form a 2x1 overlayer. The O-C-O bond angle is 126±4°. The vertical distance between formate oxygens and surface Ti cations is 2.1±0.1 Å. These results are in good agreement with those from Hartree-Fock total energy minimization. © 1998 Elsevier Science B.V. All rights reserved.