(307g) Electrochemical Reactions: Fundamentals Mapped from the Atomic to the Macroscopic Scale

In this presentation I will exemplify recent progresses in the theoretical description of electrified interfaces based on my current research activities. This will be discussed in the perspective of electrocatalysis and corrosion, with focus on the fundamental challenges in modeling and how these challenges can be addressed. In particular, I will present methods developed by me and collaborators for describing electrochemical barriers under different conditions – a long standing difficulty in computational chemistry. I will also showcase novel methods for linking atomic scale properties to the macroscopic behavior of electrochemical systems.

The motivation to my work stems from the grand challenges in our society, including the development of sustainable energy solutions for the future. Electrochemical methods are expected to be instrumental in this transition offering unique possibilities to control selectivity and improve efficiency in chemical processes. In order to materialize on this, it is essential to create nanostructured catalysts with tailored properties for a given application. In this endeavor, the development of novel theoretical methods that can capture the chemical behavior of complex nanostructures with atomic resolution will be essential for the screening of new catalysts candidates and in guiding towards rational design at the nanoscale.

To highlight the impact of our methods, I will present results for a number of applications of broad general interest. I will for instance discuss hydrogen generation through electrochemical water splitting – a central process for the emerging hydrogen economy, but also an ideal test case for methods in describing electrochemical barriers. In addition, I will demonstrate the use of our methods for obtaining detailed understanding of the mechanism of carbon dioxide reduction into valuable fuels and commodity chemicals over ideal and roughened copper surfaces. Finally, the issue of material stability will be addressed, in particular in the context of corrosion. As copper is a material of multifaceted use in the energy sector – such as catalysts in carbon dioxide reduction, as main material for the power grid, and as proposed material for storage of spent fuel from nuclear plants – it serves as a natural starting point. Here we leverage on the recent progress in atomic scale modeling, and link information at the atomic level to macroscopic observables through a series of linear relationships.

Putting my work on a timescale and in relation to the efforts of other groups around the world, it is obvious that we can only reach the ambitious goals of our society if we collaborate. I believe the work that I and my coworkers have carried out builds a foundation which will aid in accelerating the progress in the important field of electrochemistry, paving the way towards increased understanding of the fundamentals in electrochemical systems and catalysis.