Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes
| Autor: | Anouar Benali, Olle Heinonen, Dale R. Pahls, Hyeondeok Shin, Ye Luo |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Ethylene 010304 chemical physics Quantum Monte Carlo 01 natural sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Catalysis chemistry.chemical_compound General Energy Transition metal chemistry Chemical physics 0103 physical sciences Physical and Theoretical Chemistry 010306 general physics Electronic energy Energy (signal processing) |
| Zdroj: | The Journal of Physical Chemistry C. 122:16683-16691 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | We have investigated electronic energy barriers for ethylene hydrogenation and C–H bond activation in transition-metal-functionalized Zr-based nodes in the NU-1000 metal–organic framework using qua... |
| Databáze: | OpenAIRE |
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