Ruthenium Dioxide, a Versatile Oxidation Catalyst: First Principles Analysis

Ari P. Seitsonen () and Herbert Over
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Ari P. Seitsonen: Physikalisch-Chemisches Institut der Universität Zürich
Herbert Over: Physikalisch-Chemisches Institut der Justus-Liebig-Universität Gießen

A chapter in High Performance Computing in Science and Engineering, Munich 2002, 2003, pp 177-187 from Springer

Abstract: Abstract The Council for Competitiveness in Washington D.C. classifies catalysis as one of the technologies that is critical to international competitiveness of the U.S. economy. Due to the strong chemical industry in Germany this statement is equally valid for the German economy. So far, efficient catalysts are designed by chemical and engineer’s intuition [1]. However, the development of future and more efficient catalysts is considered to rely on atomic-scale tailored materials. To accomplish this goal a close cooperation between experimentalist, theorists as well as engineers is mandatory. It requires first of all a detailed microscopic description of catalytic reactions on the atomic scale as it is accessible by large-scale density-functional [2,3,4] calculations. During the past few years, this concept has been pursued by the Topsoe company in collaboration with the universities in Lyngby and Aarhus [5].

Keywords: Reaction Pathway; Activation Barrier; Transition Metal Surface; Chemisorption Energy; Isotope Labelling Experiment (search for similar items in EconPapers)
Date: 2003
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-55526-8_15

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DOI: 10.1007/978-3-642-55526-8_15

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