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One Site Is Enough: A Theoretical Investigation of Iron-Catalyzed Dehydrogenation of Formic Acid
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1553-4027
2013 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 19, no 36, 11869-11873 p.Article in journal (Refereed) Published
Abstract [en]

Dehydrogenation of HCO2H: The reaction mechanism for the dehydrogenation of formic acid catalyzed by a highly active and selective iron complex (see figure) has been studied by DFT. The most favorable pathway shows the hydride in Fe-H complexes acting as a spectator ligand throughout the catalytic cycle. This result opens up the Fe complex for modification in order to achieve more efficient and selective catalysts.

Place, publisher, year, edition, pages
2013. Vol. 19, no 36, 11869-11873 p.
Keyword [en]
carbon dioxide, decarboxylation, density functional caclulations, homogeneous catalysis, iron
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-129617DOI: 10.1002/chem.201301970ISI: 000323514600013Scopus ID: 2-s2.0-84883254954OAI: oai:DiVA.org:kth-129617DiVA: diva2:653425
Funder
Swedish Research Council
Note

QC 20131004

Available from: 2013-10-04 Created: 2013-10-03 Last updated: 2017-12-06Bibliographically approved

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Ahlquist, Mårten S. G.

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