A theoretical study of the chemisorption of molecular hydrogen on a seven atom gold cluster
| Autor: | Bernd Schimmelpfennig, Odd Gropen, Sutjano Jusuf, Ulf Wahlgren, Hege Strømsnes |
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| Rok vydání: | 2001 |
| Předmět: |
Quantitative Biology::Biomolecules
Gold cluster Chemistry digestive oral and skin physiology Organic Chemistry Spin–orbit interaction Endothermic process Analytical Chemistry Catalysis Inorganic Chemistry symbols.namesake Chemisorption Desorption symbols Physical chemistry Physics::Chemical Physics Atomic physics Wave function Hamiltonian (quantum mechanics) Spectroscopy |
| Zdroj: | Journal of Molecular Structure. :137-143 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/s0022-2860(01)00542-7 |
| Popis: | The dissociative chemisorption of molecular hydrogen on the gold surface, modeled by a seven atom cluster, has been studied using explicitly correlated wave functions. The spin-orbit effect on the barrier was calculated using the microscopic spin-orbit Hamiltonian. The reaction is found to be endothermic by about 33 kcal/mol with a barrier to dissociative chemisorption of about 45 kcal/mol. The barrier to associative desorption is estimated to be of the order of 12 kcal/mol. The spin-orbit effect on the barrier was 1.2 kcal/mol and estimated to be insignificant for the infinite surface. |
| Databáze: | OpenAIRE |
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