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Iridium catalyzed hydrogenation of CO2 under basic conditions-Mechanistic insight from theory
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1553-4027
2010 (English)In: Journal of Molecular Catalysis A: Chemical, ISSN 1381-1169, E-ISSN 1873-314X, Vol. 324, no 1-2, 3-8 p.Article in journal (Refereed) Published
Abstract [en]

The iridium(III) catalyzed hydrogenation of carbon dioxide under basic conditions was studied with density functional theory. It was found that the insertion of CO2 into an Ir-H bond proceeds via a two-step mechanism. The rate-limiting step was calculated to be the regeneration of the iridium(III) trihydride intermediate, and the overall barrier for the reaction was calculated to 26.1 kcal mol(-1). The formation of the iridium trihydride proceeds via formation of a cationic Ir(H)(2)(H-2) complex at which the base abstracts a proton from the dihydrogen ligand. (C) 2010 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2010. Vol. 324, no 1-2, 3-8 p.
Keyword [en]
DFT, Carbon dioxide, Iridium, Catalysis, Hydrogenation, Reduction, Formate, Base, Transition metal, Homogeneous
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:kth:diva-27294DOI: 10.1016/j.molcata.2010.02.018ISI: 000278823100002Scopus ID: 2-s2.0-77954177655OAI: oai:DiVA.org:kth-27294DiVA: diva2:376919
Note
QC 20101213Available from: 2010-12-13 Created: 2010-12-09 Last updated: 2017-12-11Bibliographically approved

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Ahlquist, Mårten S. G.

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