Publications in Scientific Journals:

M. Setvin, J. Hulva, H. Wang, T. Simschitz, M. Schmid, G. Parkinson, C. Di Valentin, A. Selloni, U. Diebold:
"Formaldehyde Adsorption on the Anatase TiO2(101) Surface: Experimental and Theoretical Investigation";
Journal of Physical Chemistry C, 121 (2017), 8914 - 8922.

English 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 (<0.25 monolayer), CH2O binds via its oxygen atom to the surface 5-
coordinated Ti atoms Ti5c (monodentate configuration). At higher coverages, many
adsorption configurations with comparable adsorption energies coexist, including a
bidentate configuration and paraformaldehyde chains. The adsorption energies of all possible adsorption configurations lie in the
range from 0.6 to 0.8 eV. Upon annealing, all formaldehyde molecules desorb below room temperature; no other reaction
products were detected.

Created from the Publication Database of the Vienna University of Technology.