Orbitalwise Coordination Number for Predicting Adsorption Properties of Metal Nanocatalysts.
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DOI: 10.1103/physrevlett.118.036101
Abstract: We present the orbitalwise coordination number CN^{α} (α=s or d) as a reactivity descriptor for metal nanocatalysts. With the noble metal Au (5d^{10}6s^{1}) as a specific case, the CN^{s} computed using the two-center s-electron hopping… read more here.
Keywords: adsorption; adsorption properties; predicting adsorption; orbitalwise coordination ... See more keywords