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Showing 1 to 1 of 1 for “"chemisorption models"”.
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Orbital Level Understanding of Adsorbate-Surface Interactions in Metal Nanocatalysis
We develop a theoretical framework for a priori estimation of catalytic activity of metal nanoparticles using geometry-based reactivity descriptors of surface atoms and kinetic analysis of reaction pathways at various types of active sites. We show that orbitalwise coordination numbers …