The Computational Surface Science and Catalysis (CSSC) Group is a part of the Department of Chemical and Biological Engineering of the University of Wisconsin at Madison.
Our group’s focus is on first-principles investigations of surface science phenomena. We use first-principles electronic structure calculations in conjunction with massively parallel computing to find the optimal geometries and energetics of adsorbates on transition metal surfaces. Our goals are to acquire a detailed understanding of the kinetics and thermodynamics of adsorbate behavior on transition metals and semiconductors and to apply this knowledge to the design of new catalysts and semiconductors.
https://orcid.org/0000-0002-5293-5356
First-principles guided synthesis of highly active Ru@Pt nanoparticle catalysts for preferential oxidation of CO in hydrogen
Impurity levels of water accelerate atomic hydrogen diffusion on iron-oxide surfaces by 16 orders of magnitude at room temperature
Highly dispersed Pt species decorated by alkali and O/OH species catalyze the water gas shift reaction at low temperatures
Bimetallic Near Surface Alloys that bind H weakly, but activate H2 more easily than noble metals