Welcome to Our Research Group

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.


- Manos Mavrikakis
Supervising Professor

Surface Science

  • Theory and experiments show that gold does not block hydrogen adsorption on iridium.
  • First-principles guided synthesis of highly active Ru@Pt nanoparticle catalysts for preferential oxidation (PROX) of CO in H2.
  • Bimetallic Near Surface Alloys that bind H weakly, but activate H2 more easily than noble metals. Niels Bohr and Paul Sabatier, founders of Quantum Mechanics and Catalysis.
  • Chemomechanical coupling: Surface strain plays a major role in determining the rate limiting step and catalytic activity of platinum for CO oxidation.
  • Highly dispersed Pt species decorated by alkali and O/OH species catalyze the water gas shift reaction at low temperatures.
  • Impurity amounts of water accelerate atomic hydrogen diffusion on iron oxide surfaces by 16 orders of magnitude at room temperature.

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