Simulation and modelling
Predicting the behaviour of electrocatalytic processes
We foster collaboration with simulation and modelling scientists, including Alexander Bagger, in the field of electrochemistry. These collaborations help to understand, prove, or verify scientific hypotheses about the systems/reactions we work with. Typically, the simulations are at the level of Density Functional Theory (DFT) of surfaces and binding energies but are not limited to.
To gain a fundamental understanding, building frameworks for reaction activity and reaction selectivity is needed. This can in principle be based only on experiments, however, well-carried-out simulations can often help us to build trend schemes. These trend schemes allow a direct relation between material properties and an experimental reaction measurement. Ideally, building an activity or selectivity scheme allows us to go into discovery mode in a predictive manner.
We use predictive reaction schemes for electrochemical reactions to discover new catalysts. By simulating new materials, before experimental synthesis and testing, we can verify if the catalyst material would work or not. And furthermore, for already synthesized catalysts we can by simulations “test” them for another reaction before trying them out.