Journalartikel

Jahr der Veröffentlichung: 2018

Seiten: 19584-19592

Zeitschrift: Journal of Physical Chemistry C

Bandnummer: 122

Heftnummer: 34

ISSN: 1932-7447

DOI Link: https://doi.org/10.1021/acs.jpcc.8b05465

Verlag: American Chemical Society

Abstract: 
Ultrathin crystalline CeO2(111) films were grown on Ru(0001) in order to study the interaction of HCl with this surface as a first step of the Deacon reaction with experimental techniques, including low energy electron diffraction (LEED), scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), and thermal desorption spectroscopy (TDS) in combination with density functional theory calculations (DFT+U). HCl molecules adsorb dissociatively on CeO2( 111), forming a well-ordered (root 3x root 3)R30 degrees overlayer structure with one Cl and one H per surface unit cell. DFT calculations indicate that HCl adsorption is exothermic by 1.15 eV and proceeds via an acid-base reaction. The mixed overlayer structure is stabilized by Lewis acid-base pairing (similar to 0.4 eV). Stoichiometric CeO2(111) films are likely to be not very active in the Deacon process since at 800 K the recombination of adsorbed H* and Cl* to form HCl is far more preferred over Cl* + Cl* recombination to form the desired product Cl-2.

Harvard-Zitierstil: Sack, C., Lustemberg, P., Koller, V., Ganduglia-Pirovano, M. and Over, H. (2018) Interaction of HCl with a CeO2(111) Layer Supported on Ru(0001): A Theory and Experiment Combined Study, Journal of Physical Chemistry C, 122(34), pp. 19584-19592. https://doi.org/10.1021/acs.jpcc.8b05465

APA-Zitierstil: Sack, C., Lustemberg, P., Koller, V., Ganduglia-Pirovano, M., & Over, H. (2018). Interaction of HCl with a CeO2(111) Layer Supported on Ru(0001): A Theory and Experiment Combined Study. Journal of Physical Chemistry C. 122(34), 19584-19592. https://doi.org/10.1021/acs.jpcc.8b05465