Article pubs.acs.org/JPCC
Formaldehyde Adsorption on the Anatase TiO2(101) Surface: Experimental and Theoretical Investigation Martin Setvin,*,† Jan Hulva,† Honghong Wang,‡ Thomas Simschitz,† Michael Schmid,† Gareth S. Parkinson,† Cristiana Di Valentin,§ Annabella Selloni,‡ and Ulrike Diebold† †
Institute of Applied Physics, TU Wien, Wiedner Hauptstrasse 8-10/134, 1040 Vienna, Austria Department of Chemistry, Princeton University, Frick Laboratory, Princeton, New Jersey 08544, United States § Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via Cozzi 55, 20125 Milano, Italy ‡
ABSTRACT: Formaldehyde (CH2O) adsorption on the anatase TiO2(101) surface was studied with a combination of experimental and theoretical methods. Scanning tunneling microscopy, noncontact atomic force microscopy, temperature-programmed desorption, and X-ray photoelectron spectroscopy were employed on the experimental side. Density functional theory was used to calculate formaldehyde adsorption configurations and energy barriers for transitions between them. At low coverages (
