The dynamics of dissociative chemisorption of H2 on a Si(111) surface

The dissociativechemisorption and scattering of H2 on an unreconstructed Si(111) surface has been investigated using classical trajectories on a potential‐energy surface previously used to study H2 recombination/desorption from Si(111) [J. Chem. Phys. 8 5, 3081 (1986)]. The results show H2scattering...

Full description

Bibliographic Details
Main Authors:	Ibrahim Ali , Noorbatcha, B.M., Rice, D.L., Thompson, L.M., Raff
Format:	Article
Language:	English
Published:	American Institute of Physics (AIP) 1987
Subjects:	QD Chemistry
Online Access:	http://irep.iium.edu.my/35145/ http://irep.iium.edu.my/35145/ http://irep.iium.edu.my/35145/ http://irep.iium.edu.my/35145/1/JCP1987.pdf

id	iium-35145
recordtype	eprints
spelling	iium-351452014-02-21T01:52:19Z http://irep.iium.edu.my/35145/ The dynamics of dissociative chemisorption of H2 on a Si(111) surface Ibrahim Ali , Noorbatcha B.M., Rice D.L., Thompson L.M., Raff QD Chemistry The dissociativechemisorption and scattering of H2 on an unreconstructed Si(111) surface has been investigated using classical trajectories on a potential‐energy surface previously used to study H2 recombination/desorption from Si(111) [J. Chem. Phys. 8 5, 3081 (1986)]. The results show H2scattering from Si(111) to be elastic and predominately specular. The scattered translational energy distributions are broadened but there is virtually no change in the average values. There is very little energy transfer to or from the internal H2 modes. Lower limits to sticking probabilities are obtained as a function of the temperature. Adsorption of H2 is found to always involve dissociation and subsequent chemisorption of both hydrogen atoms. The reaction exothermicity for chemisorption is primarily deposited into vibrational motion of the newly formed Si–H bonds.Energy transfer out of these bonds into the phonon modes of the lattice is a rapid, first‐order process whose rate decreases with increasing surface temperature. Hydrogen atom mobilities on the surface computed from the velocity autocorrelation function are found to decrease rapidly with increasing residence time on the surface due to energy transfer to the lattice. Thermal diffusion of hydrogen atoms on the Si(111) surface is a slow process with a high activation energy. American Institute of Physics (AIP) 1987-02-01 Article PeerReviewed application/pdf en http://irep.iium.edu.my/35145/1/JCP1987.pdf Ibrahim Ali , Noorbatcha and B.M., Rice and D.L., Thompson and L.M., Raff (1987) The dynamics of dissociative chemisorption of H2 on a Si(111) surface. Journal of Chemical Physics , 86 (3). pp. 1608-1615. ISSN 0021-9606 http://scitation.aip.org/content/aip/journal/jcp/86/3/10.1063/1.452200 DOI: 10.1063/1.452200
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English
topic	QD Chemistry
spellingShingle	QD Chemistry Ibrahim Ali , Noorbatcha B.M., Rice D.L., Thompson L.M., Raff The dynamics of dissociative chemisorption of H2 on a Si(111) surface
description	The dissociativechemisorption and scattering of H2 on an unreconstructed Si(111) surface has been investigated using classical trajectories on a potential‐energy surface previously used to study H2 recombination/desorption from Si(111) [J. Chem. Phys. 8 5, 3081 (1986)]. The results show H2scattering from Si(111) to be elastic and predominately specular. The scattered translational energy distributions are broadened but there is virtually no change in the average values. There is very little energy transfer to or from the internal H2 modes. Lower limits to sticking probabilities are obtained as a function of the temperature. Adsorption of H2 is found to always involve dissociation and subsequent chemisorption of both hydrogen atoms. The reaction exothermicity for chemisorption is primarily deposited into vibrational motion of the newly formed Si–H bonds.Energy transfer out of these bonds into the phonon modes of the lattice is a rapid, first‐order process whose rate decreases with increasing surface temperature. Hydrogen atom mobilities on the surface computed from the velocity autocorrelation function are found to decrease rapidly with increasing residence time on the surface due to energy transfer to the lattice. Thermal diffusion of hydrogen atoms on the Si(111) surface is a slow process with a high activation energy.
format	Article
author	Ibrahim Ali , Noorbatcha B.M., Rice D.L., Thompson L.M., Raff
author_facet	Ibrahim Ali , Noorbatcha B.M., Rice D.L., Thompson L.M., Raff
author_sort	Ibrahim Ali , Noorbatcha
title	The dynamics of dissociative chemisorption of H2 on a Si(111) surface
title_short	The dynamics of dissociative chemisorption of H2 on a Si(111) surface
title_full	The dynamics of dissociative chemisorption of H2 on a Si(111) surface
title_fullStr	The dynamics of dissociative chemisorption of H2 on a Si(111) surface
title_full_unstemmed	The dynamics of dissociative chemisorption of H2 on a Si(111) surface
title_sort	dynamics of dissociative chemisorption of h2 on a si(111) surface
publisher	American Institute of Physics (AIP)
publishDate	1987
url	http://irep.iium.edu.my/35145/ http://irep.iium.edu.my/35145/ http://irep.iium.edu.my/35145/ http://irep.iium.edu.my/35145/1/JCP1987.pdf
first_indexed	2023-09-18T20:50:29Z
last_indexed	2023-09-18T20:50:29Z
_version_	1777409960739602432

The dynamics of dissociative chemisorption of H2 on a Si(111) surface

Similar Items