A molecular complex model for the chemisorption of hydrogen on a nickel surface

C. F. Melius; J. W. Moskowitz; A. P. Mortola; M. B. Baillie; M. A. Ratner

doi:10.1016/0039-6028(76)90305-8

A molecular complex model for the chemisorption of hydrogen on a nickel surface

C. F. Melius^*, J. W. Moskowitz, A. P. Mortola, M. B. Baillie, M. A. Ratner

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

128 Scopus citations

Abstract

The chemisorption of hydrogen on nickel is studied using a localized surface complex: H₂ + Ni₂ → Ni₂H₂. The electronic structure was calculated using ab initio methods which included electron correlation, the core electrons of Ni being replaced by an ab initio quality effective potential. We find that the chemisorptive bond of H on Ni is formed primarily to the Ni 4s electron, the 3d electrons remaining localized on the individual Ni atoms. The dissociative chemisorption process is explained in terms of Woodward-Hoffmann correlation diagrams, with the d electrons allowing the reaction to occur on an otherwise forbidden reaction path involving a biradical Intermediate.

Original language	English (US)
Pages (from-to)	279-292
Number of pages	14
Journal	Surface Science
Volume	59
Issue number	1
DOIs	https://doi.org/10.1016/0039-6028(76)90305-8
State	Published - Sep 1976

Funding

* Work partially supported by the US Energy Research and Development Administration, ERDA” ** Work partially supported by the US Energy Research and Development Administration, ERDA (Contract AT{1 l-1)-3077). 0 Current address: Sandia Laboratories, Livermore, California 94550, USA. ? Deceased. &+A .P. Sloan Foundation Fehow.

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/0039-6028(76)90305-8

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title = "A molecular complex model for the chemisorption of hydrogen on a nickel surface",

abstract = "The chemisorption of hydrogen on nickel is studied using a localized surface complex: H2 + Ni2 → Ni2H2. The electronic structure was calculated using ab initio methods which included electron correlation, the core electrons of Ni being replaced by an ab initio quality effective potential. We find that the chemisorptive bond of H on Ni is formed primarily to the Ni 4s electron, the 3d electrons remaining localized on the individual Ni atoms. The dissociative chemisorption process is explained in terms of Woodward-Hoffmann correlation diagrams, with the d electrons allowing the reaction to occur on an otherwise forbidden reaction path involving a biradical Intermediate.",

author = "Melius, {C. F.} and Moskowitz, {J. W.} and Mortola, {A. P.} and Baillie, {M. B.} and Ratner, {M. A.}",

note = "Funding Information: * Work partially supported by the US Energy Research and Development Administration, ERDA” ** Work partially supported by the US Energy Research and Development Administration, ERDA (Contract AT{1 l-1)-3077). 0 Current address: Sandia Laboratories, Livermore, California 94550, USA. ? Deceased. &+A .P. Sloan Foundation Fehow.",

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T1 - A molecular complex model for the chemisorption of hydrogen on a nickel surface

AU - Melius, C. F.

AU - Moskowitz, J. W.

AU - Mortola, A. P.

AU - Baillie, M. B.

AU - Ratner, M. A.

N1 - Funding Information: * Work partially supported by the US Energy Research and Development Administration, ERDA” ** Work partially supported by the US Energy Research and Development Administration, ERDA (Contract AT{1 l-1)-3077). 0 Current address: Sandia Laboratories, Livermore, California 94550, USA. ? Deceased. &+A .P. Sloan Foundation Fehow.

PY - 1976/9

Y1 - 1976/9

N2 - The chemisorption of hydrogen on nickel is studied using a localized surface complex: H2 + Ni2 → Ni2H2. The electronic structure was calculated using ab initio methods which included electron correlation, the core electrons of Ni being replaced by an ab initio quality effective potential. We find that the chemisorptive bond of H on Ni is formed primarily to the Ni 4s electron, the 3d electrons remaining localized on the individual Ni atoms. The dissociative chemisorption process is explained in terms of Woodward-Hoffmann correlation diagrams, with the d electrons allowing the reaction to occur on an otherwise forbidden reaction path involving a biradical Intermediate.

AB - The chemisorption of hydrogen on nickel is studied using a localized surface complex: H2 + Ni2 → Ni2H2. The electronic structure was calculated using ab initio methods which included electron correlation, the core electrons of Ni being replaced by an ab initio quality effective potential. We find that the chemisorptive bond of H on Ni is formed primarily to the Ni 4s electron, the 3d electrons remaining localized on the individual Ni atoms. The dissociative chemisorption process is explained in terms of Woodward-Hoffmann correlation diagrams, with the d electrons allowing the reaction to occur on an otherwise forbidden reaction path involving a biradical Intermediate.

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JO - Surface Science

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A molecular complex model for the chemisorption of hydrogen on a nickel surface

Abstract

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