Abstract
The precursor state and the activation barrier for the associative chemisorption of carbon monoxide on nickel (111) has been investigated using semi-empirical molecular orbital (MO) calculations. Results show a weakly bound precursor state when CO is oriented parallel to the metal surface, and no precursor state for the perpendicular orientation. It is also shown that there is an activation barrier between the precursor and chemisorption states. The results are generally consistent with recent experimental observations of precursor-like states. A qualitative molecular orbital analysis is developed to explain the precursor state and the barrier for chemisorption.
| Original language | English |
|---|---|
| Pages (from-to) | 445-456 |
| Number of pages | 12 |
| Journal | Surface Science |
| Volume | 176 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - Nov 1 1986 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Surfaces and Interfaces
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A molecular orbital analysis of the precursor state and the activation barrier for chemisorption. I. CO adsorbed on nickel (111). / Garfunkel, Eric; Feng, Xinghong.
In: Surface Science, Vol. 176, No. 3, 01.11.1986, p. 445-456.Research output: Contribution to journal › Article
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TY - JOUR
T1 - A molecular orbital analysis of the precursor state and the activation barrier for chemisorption. I. CO adsorbed on nickel (111)
AU - Garfunkel, Eric
AU - Feng, Xinghong
PY - 1986/11/1
Y1 - 1986/11/1
N2 - The precursor state and the activation barrier for the associative chemisorption of carbon monoxide on nickel (111) has been investigated using semi-empirical molecular orbital (MO) calculations. Results show a weakly bound precursor state when CO is oriented parallel to the metal surface, and no precursor state for the perpendicular orientation. It is also shown that there is an activation barrier between the precursor and chemisorption states. The results are generally consistent with recent experimental observations of precursor-like states. A qualitative molecular orbital analysis is developed to explain the precursor state and the barrier for chemisorption.
AB - The precursor state and the activation barrier for the associative chemisorption of carbon monoxide on nickel (111) has been investigated using semi-empirical molecular orbital (MO) calculations. Results show a weakly bound precursor state when CO is oriented parallel to the metal surface, and no precursor state for the perpendicular orientation. It is also shown that there is an activation barrier between the precursor and chemisorption states. The results are generally consistent with recent experimental observations of precursor-like states. A qualitative molecular orbital analysis is developed to explain the precursor state and the barrier for chemisorption.
UR - http://www.scopus.com/inward/record.url?scp=5844375814&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=5844375814&partnerID=8YFLogxK
U2 - 10.1016/0039-6028(86)90048-8
DO - 10.1016/0039-6028(86)90048-8
M3 - Article
AN - SCOPUS:5844375814
VL - 176
SP - 445
EP - 456
JO - Surface Science
JF - Surface Science
SN - 0039-6028
IS - 3
ER -