Research Interests

The Mason Group applies theory and modeling towards the goal of linking macroscopic processes with molecular scale properties. We specialize in quantum-based computational methods such as Density Functional Theory (DFT) that are desirable for their ability to provide molecular-level detail about the structure and reactivity of nanomaterials in the environment. The research subjects and approach create an opportunity for group members to develop into multidisciplinary chemists who can understand and address topics in geochemistry, materials science, heterogeneous catalysis, and more.

Metal oxides are fascinating (yet complicated) materials that exhibit an extremely wide range of chemical and physical surface properties. Within the metal oxide subset of mineral oxides there exist non-toxic, inexpensive, and earth abundant materials capable of functions such as adsorption and catalysis. Obviously, it would be advantageous to tune and control the reactivity of sustainable functional materials for use in applications such as air pollution control and water remediation. However, deciphering the reactivity of mineral oxides in environmental settings requires two departures from "traditional" surface science: (i) From ideal surface structure to defect and nanostructured surfaces, and (ii) From clean surfaces to interfaces with water where the exposed surface stoichiometry and structure are highly sensitive to the composition and conditions of the environment.

By employing a unique modeling approach based on well-defined comparative studies of complex and heterogeneous geochemical systems, the Mason Group is working to develop the fundamental understanding of mineral interface reactivity. Other activities in the group include collaboration with expert experimentalists, the design of new conceptual models to capture and predict reactivity, and the design of semi-empirical methods that will expand the range of system size and complexity that we can model.