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Density Functional Theory Meta GGA Study of Water Adsorption in MIL-53(Cr)
We use density functional theory meta-GGA TPSS+D3(BJ)+U+J calculations to investigate the energetics and geometry of water molecules in the flexible metal-organic framework material MIL-53(Cr) as a function of cell volume. The critical concentration of water to cause the transition from the large po...
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| Publicado no: | Powder Diffr |
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| Autor principal: | |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7067281/ https://ncbi.nlm.nih.gov/pubmed/32165784 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1017/s0885715619000587 |
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