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Alternative Pathway of CO(2) Hydrogenation by Lewis-Pair-Functionalized UiO-66 MOF Revealed by Metadynamics Simulations
[Image: see text] The reaction between H(2) and CO(2) catalyzed by an intramolecular frustrated Lewis pair, which is covalently bonded to a UiO-66 metal–organic framework (MOF), is considered in this work. Free energy surfaces (FESs) for this reaction are generated throughout finite-temperature dens...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8192054/ https://www.ncbi.nlm.nih.gov/pubmed/34122685 http://dx.doi.org/10.1021/acs.jpcc.0c01088 |