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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...

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Detalles Bibliográficos
Autores principales: Li, Dejie, Han, Ying, Li, Deqiang, Kang, Qi, Shen, Dazhong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
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