| AVS 64th International Symposium & Exhibition | |
| Surface Science Division | Friday Sessions |
| Session SS+HC-FrM |
| Session: | Recent Advances in the Chemistry and Physics of Interfaces |
| Presenter: | Bianca Provost, University of Cambridge, UK |
| Authors: | B. Provost, University of Cambridge, UK M.Y. Ho, Schlumberger Gould Research, UK T.L. Hughes, Schlumberger Gould Research, UK J.M. Goodman, University of Cambridge, UK S.J. Jenkins, University of Cambridge, UK |
| Correspondent: | Click to Email |
Aromatic adsorption on metal surfaces plays a key role in many fields including heterogeneous catalysis, electrochemical devices, photovoltaics, corrosion protection and chemical sensing. Benzene and to a lesser extent larger aromatic systems have been studied on a variety of metal surfaces both computationally and experimentally.1-3 However, one metal surface which has received very little attention for aromatic adsorption is iron. Experimental UHV adsorption studies carried out on iron surfaces are complicated by the metal's reactivity and strong tendency to passivate, which result in significant difficulty obtaining a high purity metal surface. Still, iron is deserving of study as it is the major component of steel and catalyses important industrial reactions such as the Fischer-Tropsch and Haber processes. A computational study of the surface chemistry of aromatic molecules on iron will provide novel insight on these systems as well as a level of detail which would not be afforded using experimental techniques.
We have carried out a density functional theory (DFT) study of benzene, naphthalene and quinolinium adsorption on the most stable and therefore predominantly exposed surface facet of a bcc iron crystal, Fe{110}. All identified stable adsorption sites are presented and the most energetically favourable sites are compared across all three studied adsorbate-surface systems. To support the energetic and geometric results of our study, charge density differences, residual spin densities, density of states (DOS) and work function changes have also been calculated and analysed. Finally, we have studied the effect of van der Waals corrected DFT on binding site energetics and geometries. Such corrections have been shown to provide results in better agreement with experiment for aromatic adsorption on certain metal surfaces.1
[1] Carrasco, J., Liu, W., Michaelides, A., Tkatchenko, A. J. Chem. Phys. 2014, 140, 084704
[2] Jenkins, S. J. Proc. R. Soc. A 2009, 465(2110), 2949-2976
[3] Netzer, F. P. Langmuir 1991, 7(11), 2544-2547