Materials for Sustainable Energy

The molecular engineering of materials for sustainable energy applications remains an outstanding problem. We focus on problems related to solar fuels; using first principles simulations we investigate the properties of photoelectrodes, in particular the interfaces between light absorbers and water as well as light absorbers and catalysts present in photo-electrochemical cells. In addition, we examine a variety of heterogeneous and nanostructured materials, with applications ranging from photovoltaics to water filtration, and we study fundamental properties of water and aqueous solutions, including in extreme environments.