On the Adsorption of Chiral Propylene Oxide onto Pd(111): A DFT Study
The adsorption of chiral propylene oxide onto a Pd(111) single crystal was studied via ab initio calculations based on plane-wave Density Functional Theory. Different adsorption sites and different molecular configurations, both tilted and flat, have been analyzed. The on-top site is the preferred o...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
SAGE Publishing
2008-07-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1260/0263-6174.26.6.415 |
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| Summary: | The adsorption of chiral propylene oxide onto a Pd(111) single crystal was studied via ab initio calculations based on plane-wave Density Functional Theory. Different adsorption sites and different molecular configurations, both tilted and flat, have been analyzed. The on-top site is the preferred one for all configurations. The adsorption energy varies over a wide range of values spanning the range from ca. 10–20 kcal/mol for both the inclination of the molecule with respect to the surface and the coverage. |
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| ISSN: | 0263-6174 2048-4038 |