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Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperature
The adsorption of alkanes in a protonated zeolite has been investigated at different levels of theory. At the lowest level we use density-functional theory (DFT) based on semi-local (gradient-corrected) functionals which account only for the interaction of the molecule with the acid site. To describ...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2013
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4268788/ https://www.ncbi.nlm.nih.gov/pubmed/25540604 http://dx.doi.org/10.1016/j.micromeso.2012.04.052 |