Design of bimetallic Near Surface Alloys
(NSA) that bind H as weakly as noble metals, but activate
H2 much easier. Niels Bohr (1885–1962; left)
and Paul Sabatier (1854-1941; right) represent the founders
of Quantum Mechanics and Catalysis.
For more information about NSA, see Nature
Materials, 3, 810 (2004)
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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.
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