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Tailoring Metal–Organic Frameworks for CO 2 Capture: The Amino Effect
Author(s) -
Vitillo Jenny G.,
Savonnet Marie,
Ricchiardi Gabriele,
Bordiga Silvia
Publication year - 2011
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201000458
Subject(s) - metal organic framework , amine gas treating , adsorption , scrubber , molecule , grafting , chemistry , carbon fibers , carbon dioxide , metal , nanotechnology , chemical engineering , materials science , combinatorial chemistry , organic chemistry , composite number , engineering , composite material , polymer
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.