Computational Modeling of Nanomaterials for Energy Applications

The students will learn how to use quantum chemical methods to model nanomaterial using computational techniques. Emphasis will be given to two-dimensional materials such as graphene, biphenylene and other related metal-organic frameworks structures which have numerous applications in energy harvesting and storage. The students will learn how to compute the electronic and chemical reaction mechanisms of these materials, which include finding the most stable atomic structure of these materials, how molecules react with them, the charge carrier transfer mechanism between molecules and the surfaces of these nano materials. The project will be performed using theoretical (density functional theory) and computational tools (first principles computations). Successful projects may lead to a research article and conference presentation. Students interested in solid state physics / chemistry and computational methods are encouraged to apply.