Adsorption and reaction of terephthaloyl chloride on Ag(111): X-ray photoelectron spectroscopy and density functional theory investigations

Journal article


Publication Details

Author(s): Schmid M, Hieringer W, Schmitz CH, Steinrück HP, Sokolowski M, Gottfried M
Journal: Journal of Physical Chemistry C
Publisher: American Chemical Society
Publication year: 2011
Volume: 115
Journal issue: 30
Pages range: 14869-14875
ISSN: 1932-7447
eISSN: 1932-7455


Abstract


The adsorption and reaction of terephthaloyl chloride (TPC) on a Ag(111) surface was investigated with X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) calculations. Below 120 K, TPC forms multilayers without reacting with the Ag(111) substrate. Multilayer desorption starts above 120 K and is accompanied by a chemical reaction between the TPC molecules and the Ag surface. This reaction involves scission of the carbon-chlorine bond, resulting in the formation of adsorbed chlorine atoms and a p-phenylene dicarbonyl (pPDC) species. This molecular fragment is stable at room temperature and does not undergo further decomposition, presumably due to stabilization by adsorbate-substrate interactions and/or oligomerization. The DFT calculations confirm that pPDC is a possible intermediate or final reaction product and show that the two carbonyl C atoms form covalent bonds to the Ag substrate. © 2011 American Chemical Society.



FAU Authors / FAU Editors

Gottfried, Michael PD Dr.
Naturwissenschaftliche Fakultät
Hieringer, Wolfgang PD Dr.
Lehrstuhl für Theoretische Chemie
Schmid, Martin Dr.
Lehrstuhl für Physikalische Chemie II
Steinrück, Hans-Peter Prof. Dr.
Lehrstuhl für Physikalische Chemie II


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


External institutions with authors

Rheinische Friedrich-Wilhelms-Universität Bonn


Research Fields

D Catalytic Materials
Exzellenz-Cluster Engineering of Advanced Materials
A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Schmid, M., Hieringer, W., Schmitz, C.H., Steinrück, H.-P., Sokolowski, M., & Gottfried, M. (2011). Adsorption and reaction of terephthaloyl chloride on Ag(111): X-ray photoelectron spectroscopy and density functional theory investigations. Journal of Physical Chemistry C, 115(30), 14869-14875. https://dx.doi.org/10.1021/jp2033017

MLA:
Schmid, Martin, et al. "Adsorption and reaction of terephthaloyl chloride on Ag(111): X-ray photoelectron spectroscopy and density functional theory investigations." Journal of Physical Chemistry C 115.30 (2011): 14869-14875.

BibTeX: 

Last updated on 2019-06-08 at 09:04