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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| Format: | Article |
| Language: | English |
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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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| _version_ | 1841564103490928640 |
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| author | A. Gil-Rebaza D. Linares G. Zgrablich |
| author_facet | A. Gil-Rebaza D. Linares G. Zgrablich |
| author_sort | A. Gil-Rebaza |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-70e904b0d93541cbb54bfd43dd600eee |
| institution | Kabale University |
| issn | 0263-6174 2048-4038 |
| language | English |
| publishDate | 2008-07-01 |
| publisher | SAGE Publishing |
| record_format | Article |
| series | Adsorption Science & Technology |
| spelling | doaj-art-70e904b0d93541cbb54bfd43dd600eee2025-01-02T23:11:46ZengSAGE PublishingAdsorption Science & Technology0263-61742048-40382008-07-012610.1260/0263-6174.26.6.415On the Adsorption of Chiral Propylene Oxide onto Pd(111): A DFT StudyA. Gil-Rebaza0D. Linares1G. Zgrablich2 Instituto de Física Aplicada (INFAP), CONICET - Universidad Nacional de San Luis, Av. Ej. De los Andes 950, 5700 San Luis, Argentina Instituto de Física Aplicada (INFAP), CONICET - Universidad Nacional de San Luis, Av. Ej. De los Andes 950, 5700 San Luis, Argentina Departamento de Engenharia Química, Universidade Federal de Ceará, Fortaleza, BrazilThe 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.https://doi.org/10.1260/0263-6174.26.6.415 |
| spellingShingle | A. Gil-Rebaza D. Linares G. Zgrablich On the Adsorption of Chiral Propylene Oxide onto Pd(111): A DFT Study Adsorption Science & Technology |
| title | On the Adsorption of Chiral Propylene Oxide onto Pd(111): A DFT Study |
| title_full | On the Adsorption of Chiral Propylene Oxide onto Pd(111): A DFT Study |
| title_fullStr | On the Adsorption of Chiral Propylene Oxide onto Pd(111): A DFT Study |
| title_full_unstemmed | On the Adsorption of Chiral Propylene Oxide onto Pd(111): A DFT Study |
| title_short | On the Adsorption of Chiral Propylene Oxide onto Pd(111): A DFT Study |
| title_sort | on the adsorption of chiral propylene oxide onto pd 111 a dft study |
| url | https://doi.org/10.1260/0263-6174.26.6.415 |
| work_keys_str_mv | AT agilrebaza ontheadsorptionofchiralpropyleneoxideontopd111adftstudy AT dlinares ontheadsorptionofchiralpropyleneoxideontopd111adftstudy AT gzgrablich ontheadsorptionofchiralpropyleneoxideontopd111adftstudy |