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

Authors :: Hazar Guesmi
Pascale Massiani
Laboratoire de Réactivité de Surface (LRS)
Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Source :: Catalysis Today, Catalysis Today, 2011, 177, pp.25-30. ⟨10.1016/j.cattod.2011.04.047⟩, Catalysis Today, Elsevier, 2011, 177, pp.25-30. ⟨10.1016/j.cattod.2011.04.047⟩
Publication Year :: 2011
Publisher :: HAL CCSD, 2011.
Abstract: International audience; 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

Language :: English
ISSN :: 09205861
Database :: OpenAIRE
Journal :: Catalysis Today, Catalysis Today, 2011, 177, pp.25-30. ⟨10.1016/j.cattod.2011.04.047⟩, Catalysis Today, Elsevier, 2011, 177, pp.25-30. ⟨10.1016/j.cattod.2011.04.047⟩
Accession number :: edsair.doi.dedup.....59a7152e114a13f2e8cb6de325fc2b93

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