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Grand canonical Monte Carlo simulation of the adsorption and separation of carbon dioxide and methane using functionalized Mg-MOF-74

Grand canonical Monte Carlo (GCMC) simulations were used to analyse the effect of -O-Li, -NH2, -SH, -F, -COOH, and -NO2 functional groups on the adsorption and separation of pure CO2 and a mixture of CO2 and CH4. The metal–organic framework (MOF) skeleton was structurally optimized using the Forcite...

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Principais autores: Guanhua Zhang, Youshan Liang, Guomin Cui, Binlin Dou, Wei Lu, Qiguo Yang, Xiaoyu Yan
Format: Artigo
Sprog:Inglês
Udgivet: Elsevier 2023-12-01
Serier:Energy Reports
Fag:
GCMC
Mg-MOF-74
Functionalized MOFs
Carbon capture
Separation
Online adgang:http://www.sciencedirect.com/science/article/pii/S2352484723001300
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