Journal
CHEMSUSCHEM
Volume 4, Issue 9, Pages 1281-1290Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201000458
Keywords
amines; carbon dioxide fixation; density functional calculations; metal-organic frameworks; supercritical fluids
Funding
- European VI framework through STREP project MOFCAT [NMP4-CT-2006-033335]
- European VII framework through STREP project NANOMOF [FP7-NMP-2008-LARGE-2]
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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 CO2 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 CO2 vibrations are independent of the adsorption energy and monitoring them in probe-molecule experiments is not a suitable marker of efficient adsorption.
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