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One Site Is Enough : A Theoretical Investigation of Iron-Catalyzed Dehydrogenation of Formic Acid
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- Sanchez-de-Armas, Rocio (author)
- KTH,Teoretisk kemi och biologi
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- Xue, Liqin (author)
- KTH,Teoretisk kemi och biologi
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- Ahlquist, Mårten S. G. (author)
- KTH,Teoretisk kemi och biologi
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(creator_code:org_t)
- 2013-07-31
- 2013
- English.
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In: Chemistry - A European Journal. - : Wiley. - 0947-6539 .- 1521-3765. ; 19:36, s. 11869-11873
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- carbon dioxide
- decarboxylation
- density functional caclulations
- homogeneous catalysis
- iron
Publication and Content Type
- ref (subject category)
- art (subject category)
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