Theoretical study of dissociative adsorption of Cl2 on the Al surface

Kunihiro Mitsutake, Jun Yamauchi, Akira Sakai, Masaru Tsukada

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)106-112
Number of pages7
JournalSurface Science
Volume324
Issue number2-3
DOIs
Publication statusPublished - 1995 Feb 10
Externally publishedYes

Fingerprint

Adsorption
adsorption
Molecules
Electronic states
norms
pseudopotentials
Charge transfer
molecules
Chemical activation
charge transfer
activation
orbitals
Atoms
electronics
atoms

Keywords

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

ASJC Scopus subject areas

  • Materials Chemistry
  • Surfaces, Coatings and Films
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Physical and Theoretical Chemistry

Cite this

Theoretical study of dissociative adsorption of Cl2 on the Al surface. / Mitsutake, Kunihiro; Yamauchi, Jun; Sakai, Akira; Tsukada, Masaru.

In: Surface Science, Vol. 324, No. 2-3, 10.02.1995, p. 106-112.

Research output: Contribution to journalArticle

Mitsutake, Kunihiro ; Yamauchi, Jun ; Sakai, Akira ; Tsukada, Masaru. / Theoretical study of dissociative adsorption of Cl2 on the Al surface. In: Surface Science. 1995 ; Vol. 324, No. 2-3. pp. 106-112.
@article{47616c69b8b845dca6f0973ea2d06a87,
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.",
keywords = "Aluminium, Chemisorption, Chlorine, Density functional calculations, Low index single crystal surfaces, Metallic surfaces, Models of surface chemical reactions",
author = "Kunihiro Mitsutake and Jun Yamauchi and Akira Sakai and Masaru Tsukada",
year = "1995",
month = "2",
day = "10",
doi = "10.1016/0039-6028(94)00707-1",
language = "English",
volume = "324",
pages = "106--112",
journal = "Surface Science",
issn = "0039-6028",
publisher = "Elsevier",
number = "2-3",

}

TY - JOUR

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

UR - http://www.scopus.com/inward/record.url?scp=0029253172&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0029253172&partnerID=8YFLogxK

U2 - 10.1016/0039-6028(94)00707-1

DO - 10.1016/0039-6028(94)00707-1

M3 - Article

AN - SCOPUS:0029253172

VL - 324

SP - 106

EP - 112

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 2-3

ER -