Unravelling CO Activation on Flat and Stepped Co Surfaces: A Molecular Orbital Analysis
Rozemarijn D.E. Krösschell,
Emiel J.M. Hensen,
Ivo A.W. Filot
Abstract:Structure sensitivity
in heterogeneous catalysis dictates the overall
activity and selectivity of a catalyst whose origins lie in the atomic
configurations of the active sites. We explored the influence of the
active site geometry on the dissociation activity of CO by investigating
the electronic structure of CO adsorbed on 12 different Co sites and
correlating its electronic structure features to the corresponding
C–O dissociation barrier. By including the electronic structure
analyses of CO adsorbed on step-… Show more
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