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Effect of axial molecules and linker length on CO(2) adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study
Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and carbon dioxide (CO(2)) adsorption properties of the newly designed metal–organic framework based on the CAU-8 (CAU stands for Christian-Albrechts Universität) prototype. In t...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8697253/ https://www.ncbi.nlm.nih.gov/pubmed/35423819 http://dx.doi.org/10.1039/d0ra10121d |