Research

My research group (on computational nanotechnology) is focused on the design and discovery of two-dimensional (2D) materials and single-atom systems for applications at the water-energy nexus. We combine electronic density functional and molecular simulation techniques with machine learning tools to discover novel materials for a range of applications. These include catalyst materials aimed at carbon dioxide (CO2) reduction to useful chemicals, water splitting for sustainable hydrogen production, novel membrane materials for gas separation and water desalination, and nanocomposites for the consumer goods industry. We also seek to model the controlled synthesis of 2D materials via chemical vapor deposition using first-principles simulations and reaction-rate theory.

We use a wide range of computational methods for our research.  For example, we employ quantum mechanical density functional theory to approximate the energies of systems at the quantum level by solving Schrödinger’s equation. Classical mechanical molecular dynamics helps us predict the behavior and time evolution of molecular systems by applying Newton’s laws, while probabilistic kinetic Monte Carlo method models the dynamics of atomistic systems based on known reaction rates.