The primary focus of the Henkelman group is the development of simulation methodology to study kinetic processes at the atomic scale. We are interested in surface growth, diffusion in solids, and reactions at surfaces. For chemical reactions, electronic structure methods are used to model atomic interactions. Although accurate, these calculations are expensive, so we are also interested in systems for which there exist or for which we can develop empirical potentials. This allows for the study of much larger systems and it opens the possibility to develop methods that would be too costly otherwise. Using these computational methods, we strive to understand the dynamics of chemical systems over experimental time scales.
An example of what we are trying to understand is catalysis at nanoparticles. Properties of metal particles can change dramatically in the
nanoscale. Recent experiments have shown that unreactive metals can become catalytically active as nanoparticles. This provides an opportunity
for theorists to explain why metal particles are so active, and ultimately to help design new and better catalysts.