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Reduced State of Iridium PCP Pincer Complexes in Electrochemical CO2 Hydrogenation
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Tallinn University of Technology, Estonia.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Tallinn University of Technology, Estonia.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2016 (English)In: ACS Catalysis, ISSN 2155-5435, E-ISSN 2155-5435, Vol. 6, no 6, 3834-3839 p.Article in journal (Refereed) PublishedText
Abstract [en]

We present a computational study on the mechanism for electrochemical reduction of CO2 using a PCP pincer iridium(III) dihydride complex. Our results point toward a mechanism that involves an in situ-generated iridium(I) hydride as the active species for the CO2 to formate reduction. The iridium(III) path can operate in parallel but is associated with higher activation free energies in the reaction between the metal hydride and CO2, compared to the reaction at the in situ-generated iridium(I) species.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016. Vol. 6, no 6, 3834-3839 p.
Keyword [en]
iridium, electrochemical reduction, hydrogenation, CO2 reduction, carbon dioxide, formate, DFT, reaction mechanism
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-189375DOI: 10.1021/acscatal.6b01233ISI: 000377326700054ScopusID: 2-s2.0-84973862455OAI: oai:DiVA.org:kth-189375DiVA: diva2:948279
Note

QC 20160711

Available from: 2016-07-11 Created: 2016-07-04 Last updated: 2016-07-11Bibliographically approved

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Osadchuk, IrinaTamm, ToomasAhlquist, Mårten S. G.
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