A combined EXAFS and DFT study of the Ni2+ environment in dehydrated Ni/NaX - Sorbonne Université Access content directly
Journal Articles Catalysis Today Year : 2011

A combined EXAFS and DFT study of the Ni2+ environment in dehydrated Ni/NaX

Hazar Guesmi
Pascale Massiani

Abstract

The location of the divalent nickel cation exchanged in low amount in dehydrated NaX is identified by a combination of experimental (XAS) and theoretical (DFT) approaches. The Ni-O and Ni-T distances as well as the coordination numbers evaluated from experiments are in good agreement with the predicted models obtained from calculations. After dehydration, the migration of Ni2+ towards the hexagonal prism is confirmed and three distinct possible nickel sites are predicted. The results show the tendency of Ni2+ to get closer to the most basic framework oxygen atoms

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Catalysis

Dates and versions

hal-00667400 , version 1 (07-02-2012)

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Hazar Guesmi, Pascale Massiani. A combined EXAFS and DFT study of the Ni2+ environment in dehydrated Ni/NaX. Catalysis Today, 2011, 177, pp.25-30. ⟨10.1016/j.cattod.2011.04.047⟩. ⟨hal-00667400⟩
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