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

Paper ID Volume ID Publish Year Pages File Format Full-Text
55666 47061 2011 6 PDF Available
Title
A combined EXAFS and DFT study of the Ni2+ environment in dehydrated Ni/NaX
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.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (158 K)Download as PowerPoint slideHighlights► Combined theoretical (DFT) and experimental (EXAFS) approaches. ► Precise identification of the Ni2+ sittings in dehydrated zeolite faujasite. ► Anisotropy and basicity effects in the extended hexagonal prism.

Keywords
EXAFS; DFT; Nickel cation; Basicity; Zeolite faujasite
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A combined EXAFS and DFT study of the Ni2+ environment in dehydrated Ni/NaX
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Today - Volume 177, Issue 1, 22 November 2011, Pages 25–30
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
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Any Questions? feel free to contact us