Mechanistic understanding of N2 activation: a comparison of unsupported and supported Ru catalysts.
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DOI: 10.1039/d2fd00172a
Abstract: N2 dissociative adsorption is commonly the rate-determining step in thermal ammonia synthesis. Herein, we performed density functional theory (DFT) calculations to understand the N2 dissociation mechanism on models of unsupported Ru(0001) terraces, Ru B5 sites,… read more here.
Keywords: ru8 like; activation; geometry; donation ... See more keywords