TY - JOUR
T1 - Formaldehyde Adsorption on the Anatase TiO2(101) Surface
T2 - Experimental and Theoretical Investigation
AU - Setvin, Martin
AU - Hulva, Jan
AU - Wang, Honghong
AU - Simschitz, Thomas
AU - Schmid, Michael
AU - Parkinson, Gareth S.
AU - Di Valentin, Cristiana
AU - Selloni, Annabella
AU - Diebold, Ulrike
N1 - Funding Information:
The work was supported by the European Research Council (ERC) advanced grant "Oxide Surfaces" (ERC-2011-ADG- 20110209), by the Austrian Science Fund (FWF) project Wittgenstein Prize (Z 250 Wittgenstein-Preis), and the FWF start grant Y847-N20. A.S. acknowledges the support of DoEBES, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-SC0007347. C.D.V. acknowledges the Cariplo Foundation for the Grant no. 2013-0615. H.W. is grateful to the Oversea Study Program of Guangzhou Elite Project and National Natural Science Funds for Distinguished Young Scholars (41425015) for funding her scholarship.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/4/27
Y1 - 2017/4/27
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpcc.7b01434
DO - 10.1021/acs.jpcc.7b01434
M3 - Article
AN - SCOPUS:85020188374
SN - 1932-7447
VL - 121
SP - 8914
EP - 8922
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 16
ER -