Theoretical study of dissociative adsorption of Cl2 on the Al surface

Kunihiro Mitsutake; Jun Yamauchi; Akira Sakai; Masaru Tsukada

doi:10.1016/0039-6028(94)00707-1

Theoretical study of dissociative adsorption of Cl₂ on the Al surface

Kunihiro Mitsutake, Jun Yamauchi, Akira Sakai, Masaru Tsukada

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

13 Citations (Scopus)

Abstract

The dissociative adsorption of Cl₂ molecules onto the Al(001) surface is investigated through theoretical calculation of the local-density-functional approach with ab initio norm-conserving pseudopotential method. The reaction path of dissociative adsorption is revealed, and it is found that there is no activation barrier in this process. From an analysis of the electronic states, it is found that the dissociative adsorption of Cl₂ onto an Al surface proceeds spontaneously, with a charge transfer taking place from the Al surface to the antibonding state of the Cl₂ molecule (3pσ* orbital) and is followed by ionic bond formation between the Al surface and the Cl atom.

Original language	English
Pages (from-to)	106-112
Number of pages	7
Journal	Surface Science
Volume	324
Issue number	2-3
DOIs	https://doi.org/10.1016/0039-6028(94)00707-1
Publication status	Published - 1995 Feb 10
Externally published	Yes

Keywords

Aluminium
Chemisorption
Chlorine
Density functional calculations
Low index single crystal surfaces
Metallic surfaces
Models of surface chemical reactions

ASJC Scopus subject areas

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

Access to Document

10.1016/0039-6028(94)00707-1

Cite this

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title = "Theoretical study of dissociative adsorption of Cl2 on the Al surface",

abstract = "The dissociative adsorption of Cl2 molecules onto the Al(001) surface is investigated through theoretical calculation of the local-density-functional approach with ab initio norm-conserving pseudopotential method. The reaction path of dissociative adsorption is revealed, and it is found that there is no activation barrier in this process. From an analysis of the electronic states, it is found that the dissociative adsorption of Cl2 onto an Al surface proceeds spontaneously, with a charge transfer taking place from the Al surface to the antibonding state of the Cl2 molecule (3pσ* orbital) and is followed by ionic bond formation between the Al surface and the Cl atom.",

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T1 - Theoretical study of dissociative adsorption of Cl2 on the Al surface

AU - Mitsutake, Kunihiro

AU - Yamauchi, Jun

AU - Sakai, Akira

AU - Tsukada, Masaru

PY - 1995/2/10

Y1 - 1995/2/10

N2 - The dissociative adsorption of Cl2 molecules onto the Al(001) surface is investigated through theoretical calculation of the local-density-functional approach with ab initio norm-conserving pseudopotential method. The reaction path of dissociative adsorption is revealed, and it is found that there is no activation barrier in this process. From an analysis of the electronic states, it is found that the dissociative adsorption of Cl2 onto an Al surface proceeds spontaneously, with a charge transfer taking place from the Al surface to the antibonding state of the Cl2 molecule (3pσ* orbital) and is followed by ionic bond formation between the Al surface and the Cl atom.

AB - The dissociative adsorption of Cl2 molecules onto the Al(001) surface is investigated through theoretical calculation of the local-density-functional approach with ab initio norm-conserving pseudopotential method. The reaction path of dissociative adsorption is revealed, and it is found that there is no activation barrier in this process. From an analysis of the electronic states, it is found that the dissociative adsorption of Cl2 onto an Al surface proceeds spontaneously, with a charge transfer taking place from the Al surface to the antibonding state of the Cl2 molecule (3pσ* orbital) and is followed by ionic bond formation between the Al surface and the Cl atom.

KW - Aluminium

KW - Chemisorption

KW - Chlorine

KW - Density functional calculations

KW - Low index single crystal surfaces

KW - Metallic surfaces

KW - Models of surface chemical reactions

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