NO Oxidation Catalysed by Ir3M (M= Ir, Co, Cu) Nanoclusters
کد مقاله : 1164-PHYSCHEM20
نسیم حسنی *، نسیم حسنی
دانشگاه شیراز
چکیده مقاله:
Density functional theory (DFT) has been used to demonstrate the crucial influence of the alloying on the energy barriers for the NO oxidation reaction over Ir-based bimetallic nanoclusters. The Langmuir–Hinshelwood (LH) mechanism is explored to gain insights into the fundamental mechanism for the reaction between NO and O2. The adsorption energies, reaction pathways, and reaction barriers are calculated systematically for square planar geometry of Ir3M (M= Ir, Co, Cu) clusters. Comparing the calculated barriers of monometallic Ir4 cluster with those of bimetallic clusters (Ir3Co and Ir3Cu) indicates that that the catalytic activity of Ir centres seems not to be dependent on its surroundings.
کلیدواژه ها:
Nitrogen oxides; catalytic oxidation; Ir4 cluster; alloying
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