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Computational characterization of halogen vapor attachment, diffusion and desorption processes in zeolitic imidazolate framework-8
Computational simulation methods are used for characterizing the detailed attachment, diffusion and desorption of halogen vapor molecules in zeolitic imidazolate framework-8 (ZIF-8). The attachment energies of Cl(2), Br(2) and I(2) are −55.2, −48.5 and −43.0 kJ mol(−1), respectively. The framework o...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7033102/ https://www.ncbi.nlm.nih.gov/pubmed/32080244 http://dx.doi.org/10.1038/s41598-020-59871-x |