As a new addition to the IFS the International Fischer Seminar will be held on Sunday afternoon
(June 3, 1.30 to 5.30 PM) as a forum for students and young scientists. This year’s topic will be
"Methods of Nanoelectrochemistry", which will be addressed within two interactive tutorials with
plenty of room for questions and discussions, aiming specifically at providing in-depth
introductions in state-of-the-art techniques for the non-experts. The tutorials will be given
by Th. Wandlowski (Bern University) and T. Jacob (Ulm University), who will cover current
experimental and theoretical methods in nanoscale electrochemistry, respectively.
Participants are invited to electronically submit topics of interest and questions before
the meeting. Although this session is primarily an offer for graduate students and post-docs,
interested regular participants are welcome to join. In detail, the two tutorials will discuss
the following topics:
|
13.40 – 15.10 Theoretical methods in electrochemistry, Timo Jacob, University Ulm
|
|
Download this talk (56MB)
|
|
Over the recent years an increasing interest in electrochemistry can be observed, focusing on a
better understanding of the structure and properties of the interface between electrode and
electrolyte, which can be considered the site for electrochemical reactions. However, compared
to experimental setups under ultra-high vacuum, electrochemical systems are in contact with a
multi-component and mostly liquid electrolyte (e.g. oxygen, water, impurities, etc.), and
influenced by an external electrode potential, resulting in a high level of complexity and
a need for new theoretical concepts.
|
|
|
Regarding theoretical studies, different attempts have been pursued to model and understand
the structure and properties of systems under electrochemical conditions using density
functional theory (DFT), ab initio molecular dynamics, or even classical molecular dynamics (MD).
The important step from gas-phase catalysis to the electrochemical system was made by
using mainly experimental input, semi-empirical approaches, or rather simplified models.
The electrode potential, whose appropriate treatment is still the most formidable task for
theoretical studies, has been either neglected or introduced by charging the electrode
surface or applying an external electric field.
|
|
In this lecture we will first discuss the general aspects of electrochemical systems and
processes. Afterwards, the different theoretical methods that are necessary to capture
the multi-scale character of the electrochemical double layer will be presented, providing
the basis for a comprehensive discussion of the various theoretical methods used to model
electrochemical systems. Here, particular emphasis will be put on the advantages but also
limitations of each particular approach.
|
