title: Tailoring metal-organic frameworks for CO2 capture: the amino effect.
abstract: Carbon dioxide capture from processes is one of the strategies adopted to decrease anthropogenic greenhouse gas emissions. To lower the cost associated with the regeneration of amine-based scrubber systems, one of the envisaged strategies is the grafting of amines onto high-surface-area supports and, in particular, onto metal-organic frameworks (MOFs). In this study, the interaction between CO(2) and aliphatic and aromatic amines has been characterized by quantum mechanical methods (MP2), focusing attention both on species already reported in MOFs and on new amine-based linkers, to inspire the rational synthesis of new high-capacity MOFs. The calculations highlight binding-site requisites and indicate that CO(2) vibrations are independent of the adsorption energy and monitoring them in probe-molecule experiments is not a suitable marker of efficient adsorption.
authors.affiliation: Dipartimento di Chimica IFM and NIS Centre of Excellence, Università di Torino, INSTM UdR Università, Via Pietro Giuria 7, 10125 Torino, Italy. jenny.vitillo@unito.it
authors.forename: Jenny G
authors.initials: JG
authors.lastname: Vitillo
authors.forename: Marie
authors.initials: M
authors.lastname: Savonnet
authors.forename: Gabriele
authors.initials: G
authors.lastname: Ricchiardi
authors.forename: Silvia
authors.initials: S
authors.lastname: Bordiga
mesh_terms: D000588:Amines / Q000737:chemistry*; D002245:Carbon Dioxide / Q000737:chemistry* / Q000302:isolation & purification*; D057965:Carbon Sequestration; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000588:Amines; D009942:Organometallic Compounds; D002245:Carbon Dioxide