Technical University of Denmark

The theory group of Prof. Jan Rossmeisl at CAMD (Center for Atomic-scale Materials Design) and the experimental group of Prof. Ib Chorkendorff at CINF(Center for Individual Nanoparticle Functionality) will be involved in the CathCat project regarding the Technical University of Denmark. The two groups have a strong background in fundamental Surface Science and catalysis and have within the last five years also entered the area of electro-catalysis where many of the same kind of problems are encountered as in conventional catalysis. DTU will provide an invaluable link between the theoretical and experimental aspects of the project through the involvement of both the CAMD and CINF groups.



Atomic scale computer simulations can provide access to the microscopic processes occurring at electrode surfaces and can thereby contribute enormously to the understanding of electrochemical reactions. By using theoretical tools, such as density functional theory, we can calculate, e.g. the free energy reaction landscape and predict reaction mechanisms of electrochemical reactions. By using suitable descriptors, such as the free energy of adsorption for hydrogen or Oxygen, density functional theory can now also play an important role in combinatorial screening of electrode materials in the search for promising catalysts for various electrochemical reactions, e.g. the hydrogen evolution reaction or the Oxygen reduction reaction.


The theory group is well established with density functional theory (DFT) calculations of adsorption and reactions on surfaces as well as kinetic modelling and the development of models to describe trends. Interests include the description of surface reactions, including the role of steps and other defects, and the coupling of fundamental reaction energetics to real catalysis and electro-catalysis using micro-kinetic models. Surface reactions on model systems as well as on small particles can also be treated. An important focus is on using this insight to affect the nano-scale design of new types of active sites.



The experimental group is focusing on controlling reactivity of surfaces ranging from well-defined single crystal and nano-clusters by utilising standard UHV Surface Science methods combined with high-pressure cells to synthesis of high area catalytic materials which can be characterized and tested. The laboratory incorporates a wide range of experimental methods from Scanning Tunnelling Microscopes to standard Surface Science analytical methods to electrochemical testing equipment including rotating disk electrodes. Particular focus is on the manufacture of nano-structured materials from a mass selected cluster source, by ball milling, flame spray pyrolysis or by inverse micelle methods. The synthesized material can be tested and evaluated under realistic conditions by standard electrochemical methods. CINF has access to a broad range of top of the line Electron microscopy including Environmental CS-corrected TEM.