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

  • Aug 2018

  • Theory and experiments show that gold does not block hydrogen adsorption on iridium.

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