Ethylene and formaldehyde chemisorption on small nickel(III) and nickel aluminium clusters: extended Hückel calculations | Health & Environmental Research Online (HERO)

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HERO ID

6272587

Reference Type

Journal Article

Title

Ethylene and formaldehyde chemisorption on small nickel(III) and nickel aluminium clusters: extended Hückel calculations

Author(s)

Barbier, C; Minglong, Q; Subra, R

Year

1989

Volume

Issue

Page Numbers

165-176

DOI

10.1016/0304-5102(89)80227-5

URL

http://www.sciencedirect.com/science/article/pii/0304510289802275
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Abstract

EHT calculations on nickel(111) and nickel aluminium two-layer clusters show that an electron transfer takes place from Al to Ni 3d orbitals. Interaction of Ni11-xAlx and Ni10-xAlx with ethylene and formaldehyde, respectively, has been analyzed in terms of fragments, showing that both Π and Π* orbitals of ethylene interact with the cluster d band, while only the Π* orbital of H2CO significantly interacts with the cluster. Residual aluminium in the nickel catalyst destabilizes the four-electron interaction between solid and ethylene, so the chemisorption step becomes less favourable.