Journal article

Publication year: 2015

Pages: 165-180

Journal: Surface Science

Volume number: 640

DOI Link: https://doi.org/10.1016/j.susc.2015.01.006

Publisher: Elsevier

Abstract: 

In this perspective we discuss how an intimate interaction of
experiments with theory is able to deepen our insight into the catalytic
reaction system on the molecular level. This strategy is illustrated by
discussing various examples from our own research of surface chemistry
and model catalysis. The particular examples were carefully chosen to
balance the specific strength of both approaches – theory and experiment
– and emphasize the benefit of this combined approach. We start with
the determination of complex surface structures, where diffraction
techniques in combination with theory are clear-cut. The promoter action
of alkali metals in heterogeneous catalysis is rationalized with theory
and experiment for the case of CO coadsorption. Predictive power of
theory is limited as demonstrated with the apparent activity of
chlorinated TiO₂(110) in the oxidation of HCl: Even if we
know all elementary reaction steps of a catalytic reaction mechanism,
the overall kinetics may remain elusive and require the application
kinetic Monte Carlo simulations. Catalysts are not always stable under
reaction conditions and may chemically transform as discussed for the CO
oxidation reaction over ruthenium. Under oxidizing reaction conditions
ruthenium transforms into RuO₂, a process which is hardly
understood on the molecular level. Lastly we focus on electrochemical
reactions. Here theory is clearly ahead since spectroscopic methods are
not available to resolve the processes at the electrode surface.

Harvard Citation style: Exner, K., Heß, F., Over, H. and Seitsonen, A. (2015) Combined experiment and theory approach in surface chemistry: Stairway to heaven?, Surface Science, 640, pp. 165-180. https://doi.org/10.1016/j.susc.2015.01.006

APA Citation style: Exner, K., Heß, F., Over, H., & Seitsonen, A. (2015). Combined experiment and theory approach in surface chemistry: Stairway to heaven?. Surface Science. 640, 165-180. https://doi.org/10.1016/j.susc.2015.01.006