title: The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework.
abstract: The mechanism of CO2 adsorption in the amine-functionalized metal-organic framework mmen-Mg2(dobpdc) (dobpdc(4-) = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate; mmen = N,N'-dimethylethylenediamine) was characterized by quantum-chemical calculations. The material was calculated to demonstrate 2:2 amine:CO2 stoichiometry with a higher capacity and weaker CO2 binding energy than for the 2:1 stoichiometry observed in most amine-functionalized adsorbents. We explain this behavior in the form of a hydrogen-bonded complex involving two carbamic acid moieties resulting from the adsorption of CO2 onto the secondary amines.
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota 55455, USA.
authors.forename: Nora
authors.initials: N
authors.lastname: Planas
authors.forename: Allison L
authors.initials: AL
authors.lastname: Dzubak
authors.forename: Roberta
authors.initials: R
authors.lastname: Poloni
authors.forename: Li-Chiang
authors.initials: LC
authors.lastname: Lin
authors.forename: Alison
authors.initials: A
authors.lastname: McManus
authors.forename: Thomas M
authors.initials: TM
authors.lastname: McDonald
authors.forename: Jeffrey B
authors.initials: JB
authors.lastname: Neaton
authors.forename: Jeffrey R
authors.initials: JR
authors.lastname: Long
authors.forename: Berend
authors.initials: B
authors.lastname: Smit
authors.forename: Laura
authors.initials: L
authors.lastname: Gagliardi
mesh_terms: D000327:Adsorption; D000588:Amines / Q000737:chemistry*; D002245:Carbon Dioxide / Q000737:chemistry*; D008274:Magnesium / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D000588:Amines; D009942:Organometallic Compounds; D002245:Carbon Dioxide; D008274:Magnesium