Affordable Access

Publisher Website

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

Authors
Journal
Catalysis Today
0920-5861
Publisher
Elsevier
Publication Date
Volume
177
Issue
1
Identifiers
DOI: 10.1016/j.cattod.2011.04.047
Keywords
  • Exafs
  • Dft
  • Nickel Cation
  • Basicity
  • Zeolite Faujasite

Abstract

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 Ni 2+ towards the hexagonal prism is confirmed and three distinct possible nickel sites are predicted. The results show the tendency of Ni 2+ to get closer to the most basic framework oxygen atoms.

There are no comments yet on this publication. Be the first to share your thoughts.