Molecular orbital study of CO chemisorption and oxidation on a Pt(111) surface
Тип публикации: Journal Article
Дата публикации: 1982-07-01
scimago Q2
wos Q3
БС2
SJR: 0.419
CiteScore: 3.5
Impact factor: 1.8
ISSN: 00396028, 18792758
Materials Chemistry
Surfaces, Coatings and Films
Condensed Matter Physics
Surfaces and Interfaces
Краткое описание
A molecular orbital study was made, using an atom superposition and electron delocalization (ASED) technique, of the structures and energy levels of CO on Pt(111) surface. CO is predicted to be preferentially adsorbed at a height of 2.05 A from the surface at a 1-fold position with the carbon end down. The calculated binding energy (1.7 eV) is in good agreement with the recent experimental result (1.5 eV) of Campbell et al. Calculated binding energies for bridging (1.3 eV) and high coordinate (1.1 eV) sites are predicted to be smaller in magnitude. Calculated results are used to discuss the ordering of energy levels of adsorbed CO. The interaction between CO (adsorbed) and O (adsorbed) has been studied to estimate the energy of activation for the oxidation of CO on Pt(111) surface. The calculated activation energy (1.6 eV) is in reasonable agreement with the recent experimental result (1 eV) of Campbell et al. The Langmuir-Hinshelwood mechanism is found to be favored. We predict CO2 bonds vertically.
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Ray N. K., Anderson A. L. Molecular orbital study of CO chemisorption and oxidation on a Pt(111) surface // Surface Science. 1982. Vol. 119. No. 1. pp. 35-45.
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Ray N. K., Anderson A. L. Molecular orbital study of CO chemisorption and oxidation on a Pt(111) surface // Surface Science. 1982. Vol. 119. No. 1. pp. 35-45.
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TY - JOUR
DO - 10.1016/0039-6028(82)90185-6
UR - https://doi.org/10.1016/0039-6028(82)90185-6
TI - Molecular orbital study of CO chemisorption and oxidation on a Pt(111) surface
T2 - Surface Science
AU - Ray, Naba K
AU - Anderson, A. L.
PY - 1982
DA - 1982/07/01
PB - Elsevier
SP - 35-45
IS - 1
VL - 119
SN - 0039-6028
SN - 1879-2758
ER -
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@article{1982_Ray,
author = {Naba K Ray and A. L. Anderson},
title = {Molecular orbital study of CO chemisorption and oxidation on a Pt(111) surface},
journal = {Surface Science},
year = {1982},
volume = {119},
publisher = {Elsevier},
month = {jul},
url = {https://doi.org/10.1016/0039-6028(82)90185-6},
number = {1},
pages = {35--45},
doi = {10.1016/0039-6028(82)90185-6}
}
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MLA
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Ray, Naba K., et al. “Molecular orbital study of CO chemisorption and oxidation on a Pt(111) surface.” Surface Science, vol. 119, no. 1, Jul. 1982, pp. 35-45. https://doi.org/10.1016/0039-6028(82)90185-6.