التفاصيل البيبلوغرافية
| العنوان: |
On the Performance of Au(111) for Ethylene Epoxidation: A Density Functional Study. |
| المؤلفون: |
Daniel Torres1, Francesc Illas1 |
| المصدر: |
Journal of Physical Chemistry B. Jul2006, Vol. 110 Issue 27, p13310-13313. 4p. |
| مصطلحات موضوعية: |
*ALKENES, *HYDROCARBONS, *ALKYNES, *ACRYLIC acid |
| مستخلص: |
This work presents a periodic density functional study of the epoxidation mechanism of ethylene on Au(111). It is found that, once atomic oxygen is adsorbed on the surface, partial oxidation to ethylene oxide becomes possible. Calculated transition state theory rate constants for the elementary steps involved in the reaction predict that the selectivity of Au(111) toward epoxide is of ∼40% in good agreement with recent experimental findings for styrene epoxidation on Au(111). [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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