Accessing the C–C transition state energy on transition metals
| Autor: | Hassan Aljama, Frank Abild-Pedersen |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
General Physics and Astronomy 02 engineering and technology Electronic structure Bond breaking 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Dissociation (chemistry) 0104 chemical sciences Rapid assessment Catalysis Transition metal Chemical physics Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Physical Chemistry Chemical Physics. 21:25328-25333 |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | The search for catalysts that can efficiently convert large hydrocarbons has been an active area of research for decades. To gain insight into those reactions, electronic structure calculations are playing an increasing role but the screening efforts are impeded by the complexity of the reaction networks that can contain hundreds of elementary steps, presenting a large number of computationally expensive transition state barrier calculations. A large number of the sub reactions in the network involve C-C bond dissociation, a step that has been identified as rate determining in many studies. The purpose of this article is to present a methodology that allows for accurate and rapid assessment of transition state energies for C-C bond breaking in any hydrocarbon based on a small number of simple calculations. Our model significantly enhances the capability of expanding the search space for new and efficient catalysts. |
| Databáze: | OpenAIRE |
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