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Tools for Prescreening the Most Active Sites on Ir and Rh Clusters toward C–H Bond Cleavage of Ethane: NBO Charges and Wiberg Bond Indexes
[Image: see text] B3LYP calculations were carried out to study the insertion of iridium (Ir) and rhodium (Rh) clusters into a C–H bond of ethane, which is often the rate-limiting step of the catalytic cycle of oxidative dehydrogenation of ethane. Our previous research on Ir catalysis correlates the...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2019
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6854828/ https://www.ncbi.nlm.nih.gov/pubmed/31737843 http://dx.doi.org/10.1021/acsomega.9b02813 |