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Structural studies of the reduced state of Ni-cyclam in CO2 activation

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Klein,  Eric L.
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Höfer,  Petra
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Frenzen,  Lars
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Song,  Jinshuai
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Ye,  Shengfa
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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van Gastel,  Maurice
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Neese,  Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Klein, E. L., Höfer, P., Frenzen, L., Song, J., Ye, S., van Gastel, M., et al. (2013). Structural studies of the reduced state of Ni-cyclam in CO2 activation. Poster presented at XVIth International Conference on Biological Inorganic Chemistry, Grenoble, France.


Cite as: http://hdl.handle.net/21.11116/0000-0007-A2F2-0
Abstract
The selctive electrochemical activation of carbon dioxide using robust, low-cost catalysts to produce useful chemical products remains an important industrial goal. A large number of catalysts have been reported to date that are capable of high selectivity toward CO2 reduction in the presence of protons, but the majority of these rely on expensive metals and necessitate the use of complex supporting ligands. Although 2-electron-reduced products (formaldehyde, methanol, methane) are also possible in some cases. Our research focuses on the activation of CO2 by Ni-cyclam, a remarkably simple catalyst that selectively reduces CO2 to CO. While the chemistry of Ni-cyclam has been reported in much depth, relatively little is known about the structures of important catalytic intermediates, precluding any complete understanding of the catalytic mechanism. Here, primarily using electron paramagnetic resonance techniques, we highlight our progress toward characterizing the structure of the reduced (Ni(I), d9), active form of the catalyst. In addition, the binding of CO2 to this species, the initial step in the catalytic cycle, is also addressed using computational methods.