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...

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Detalles Bibliográficos
Autores principales: Dang, Diem Thi-Xuan, Hoang, Hieu Trung, Doan, Tan Le Hoang, Thoai, Nam, Kawazoe, Yoshiyuki, Nguyen-Manh, Duc
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8697253/
https://www.ncbi.nlm.nih.gov/pubmed/35423819
http://dx.doi.org/10.1039/d0ra10121d

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