Reactivity of silica supported zirconium hydride towards N2O and CO2 probe molecules: a computational point of view

Abstract

The reactivity of supported zirconium hydrides toward probe molecules like N₂O and CO₂ has shown that both hydrides are converted to the corresponding hydroxide and formate species, which were characterized by IR and NMR spectroscopies. Their reactivity towards these probe molecules is analyzed through DFT (density functional theory) calculations. The computed spectroscopic IR and NMR signatures are fully consistent with experimental observations.