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Operando Characterization and DFT Modeling of Nanospinels: Some Examples Showing the Relationship with Catalytic Activity

Abstract : In this paper we have presented results on spinel nano-materials considering a collection of techniques, which is considered today a state-of the-art in the field of catalyst research (characterization and study of structure/reactivity relationship). Through a selected collection of techniques, experimental as well as theoretical, we illustrate this setup of techniques on the characterization of spinels (ZnAl 2 O 4) through XAS and by wide angle anomalous X-ray scattering (AWAXS). The effect of Al/Zn substitution was investigated as well and related Co/Al spinels were investigated on their catalytic properties using DFT. The catalytic properties towards NO, O 2 , and NH 3 are explored for the very first time on the Co/Al spinel surfaces, and possible reaction mechanisms proposed.
Keywords : Al AWAX XA Zn Co DFT Spinels
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Submitted on : Monday, May 4, 2015 - 3:57:00 PM
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Frederik Tielens, Dominique Bazin. Operando Characterization and DFT Modeling of Nanospinels: Some Examples Showing the Relationship with Catalytic Activity. Applied Catalysis A : General, Elsevier, 2015, 504, pp.631-641. ⟨10.1016/j.apcata.2015.01.049⟩. ⟨hal-01148442⟩

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