Catalysts Consortium
Clean Technology 2008

Catalysts Consortium

T.H. Rod
Atomistix, DK

atomic-scale, simulations, electrocatalysis, quantum chemistry, materials, surface chemistry, nanoparticles

Challenges and solutions in modeling of heterogeneous catalysis and electrocatalysis In 2008, Atomistix will launch a consortium for developing atomic-scale modeling tools that specifically addresses the challenges in modeling of electrochemical reactions, fuel cells, and heterogeneous catalysis. The development will be based on Atomistix’s software platform, which has an integrated scripting and graphical user interface, contains various builders, and is based on density functional theory and a non-equilibrium Green’s function engines. The later makes it possible to calculate the current through nanodevices. The platform will be extended so that: 1. Highly heterogeneous systems composed of solvent and/or soft material in addition to the solid state surface/electrode can be modeled. 2. The effect of applying an electrical bias to an electrochemical device can be probed. 3. Complex structures of importance for catalysis can easily be constructed. In this presentation, a survey is given of the challenges specific for modeling of heterogeneous catalysis and electrochemical reactions, followed by an introduction to the Atomistix software platform and a discussion of the different development paths that the consortium can take on.