Abstract
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.
This journal is © The Royal Society of Chemistry 2011
Publication types
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Research Support, Non-U.S. Gov't
MeSH terms
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Carbon Dioxide / isolation & purification
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Methane / isolation & purification
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Models, Molecular*
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Molecular Conformation
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Monte Carlo Method
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Natural Gas / analysis*
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Organometallic Compounds / chemistry*
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Phthalic Acids / chemistry*
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Porosity
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Zirconium / chemistry*
Substances
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Natural Gas
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Organometallic Compounds
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Phthalic Acids
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Carbon Dioxide
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phthalic acid
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Zirconium
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Methane