Back to Search
Start Over
Adsorption mechanism of CO molecule on Al(111) surface: periodic DFT investigation
- Source :
- Canadian Journal of Chemistry. 96:993-999
- Publication Year :
- 2018
- Publisher :
- Canadian Science Publishing, 2018.
-
Abstract
- The adsorption mechanism of the CO molecule on Al(111) surface has been investigated systematically at the atom-molecule level by the method of periodic density functional theory. The adsorption energies, adsorption structures, charge transfer, and density of states have been calculated in a wide range of coverage. It is found that the hcp-hollow site is the energetically favorable site. A significant positive correlation has been found between the adsorption energy (Eads) and coverage. The adsorbed CO molecules are almost perpendicular on the surface with the C atom facing the surface. There is an obvious charge transfer from Al atoms to the C atom; the Al atoms that have interaction with the C atom offer the most charge. The 4σ, 1π, and 5σ molecular orbitals of CO are found to contribute to bonding with the Al. The charges filling in the 2π molecular orbital contribute to C–O bond activation. In conclusion, the passivation of aluminum surface and the activation of CO molecule occur simultaneously in the adsorption of CO on Al surface.
- Subjects :
- Surface (mathematics)
Chemistry
Organic Chemistry
02 engineering and technology
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Catalysis
0104 chemical sciences
Periodic density functional theory
Adsorption
Chemical physics
Molecule
0210 nano-technology
Mechanism (sociology)
Subjects
Details
- ISSN :
- 14803291 and 00084042
- Volume :
- 96
- Database :
- OpenAIRE
- Journal :
- Canadian Journal of Chemistry
- Accession number :
- edsair.doi...........31d3553e750530f8df58672139224b6e