William Schneider

Areas of Interest

The Schneider group aims to develop molecular-level understanding, and ultimately to direct molecular-level design, of chemical reactivity at surfaces and interfaces. This heterogeneous chemistry is a key element of virtually every aspect of the energy enterprise and is fundamental to environmental processes on the earth and in the atmosphere. Examples range from the preparation of clean fuels from crude oil or coal, to the transformation of chemical to electrical energy in fuel cells, to the remediation of exhaust from fossil fuel combustion, to even the sequestration of CO2 via mineralization.

First-principles simulations based on density functional theory (DFT) allow this reactivity to be probed at the molecular scale, providing insight and guidance for the development of improved catalytic materials and processes. Understanding gained at the molecular level allows us to better control chemical systems to perform functions more cleanly, efficiently, and durably.