title: One site is enough: a theoretical investigation of iron-catalyzed dehydrogenation of formic Acid.
abstract: Dehydrogenation of HCO2H: The reaction mechanism for the dehydrogenation of formic acid catalyzed by a highly active and selective iron complex 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.
authors.affiliation: Division of Theoretical Chemistry & Biology, School of Biotechnology, KTH Royal Institute of Technology, 10691 Stockholm (Sweden), Fax: (+46) 8-5537-8590.
authors.forename: Rocío
authors.initials: R
authors.lastname: Sánchez-de-Armas
authors.forename: Liqin
authors.initials: L
authors.lastname: Xue
authors.forename: Mårten S G
authors.initials: MS
authors.lastname: Ahlquist
keywords: carbon dioxide; decarboxylation; density functional caclulations; homogeneous catalysis; iron