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.