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Issue 66, 2015
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Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide

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Abstract

Inspired by the active site structure of monoiron hydrogenase, a series of iron complexes are built using experimentally ready-made acylmethylpyridinol and aliphatic PNP pincer ligands. Density functional theory calculations indicate that the newly designed iron complexes are very promising to catalyze the formation of formic acid from H2 and CO2.

Graphical abstract: Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide

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Publication details

The article was received on 23 Apr 2015, accepted on 05 Jul 2015 and first published on 06 Jul 2015


Article type: Communication
DOI: 10.1039/C5CC03372A
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Citation: Chem. Commun., 2015,51, 13098-13101
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    Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide

    X. Yang, Chem. Commun., 2015, 51, 13098
    DOI: 10.1039/C5CC03372A

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