Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: a computational exploration

The ligand functionalization effect on the CO(2)/CH(4) separation performance of the MOF type UiO-66(Zr) was explored computationally. The -SO(3)H and -CO(2)H functionalized forms show the highest selectivity, good working capacity and medium ranged CO(2) adsorption enthalpy that make these material...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2011-09, Vol.47 (34), p.9603-9605
Main Authors: Yang, Qingyuan, Wiersum, Andrew D, Llewellyn, Philip L, Guillerm, Vincent, Serre, Christian, Maurin, Guillaume
Format: Article
Language:English
Subjects:
Carbon dioxide
Carbon Dioxide - isolation & purification
Chemical Physics
Computation
Exploration
Ligands
Methane - isolation & purification
Models, Molecular
Molecular Conformation
Monte Carlo Method
Natural gas
Natural Gas - analysis
Organometallic Compounds - chemistry
Phthalic Acids - chemistry
Physics
Porosity
Terephthalate
Upgrading
Zirconium
Zirconium - chemistry
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Summary:The ligand functionalization effect on the CO(2)/CH(4) separation performance of the MOF type UiO-66(Zr) was explored computationally. The -SO(3)H and -CO(2)H functionalized forms show the highest selectivity, good working capacity and medium ranged CO(2) adsorption enthalpy that make these materials very promising for physisorption-based processes.
ISSN:1359-7345
1364-548X
DOI:10.1039/c1cc13543k