title: Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: a computational exploration.
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.
authors.affiliation: Department of chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China.
authors.forename: Qingyuan
authors.initials: Q
authors.lastname: Yang
authors.forename: Andrew D
authors.initials: AD
authors.lastname: Wiersum
authors.forename: Philip L
authors.initials: PL
authors.lastname: Llewellyn
authors.forename: Vincent
authors.initials: V
authors.lastname: Guillerm
authors.forename: Christian
authors.initials: C
authors.lastname: Serre
authors.forename: Guillaume
authors.initials: G
authors.lastname: Maurin
mesh_terms: D002245:Carbon Dioxide / Q000302:isolation & purification; D008697:Methane / Q000302:isolation & purification; D008958:Models, Molecular; D008968:Molecular Conformation; D009010:Monte Carlo Method; D059206:Natural Gas / Q000032:analysis*; D009942:Organometallic Compounds / Q000737:chemistry*; D010795:Phthalic Acids / Q000737:chemistry*; D016062:Porosity; D015040:Zirconium / Q000737:chemistry*
chemical_list: D059206:Natural Gas; D009942:Organometallic Compounds; D010795:Phthalic Acids; D002245:Carbon Dioxide; C032279:phthalic acid; D015040:Zirconium; D008697:Methane