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1. One Site Is Enough : A Theoretical Investigation of Iron-Catalyzed Dehydrogenation of Formic Acid

Author

Sanchez-de-Armas, Rocio, Xue, Liqin, Ahlquist, Mårten S. G., Sanchez-de-Armas, Rocio, Xue, Liqin, and Ahlquist, Mårten S. G.

Abstract

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., QC 20131004

Published
2013
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