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Hydrogenation of Carbon Dioxide

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Computational Modeling of Homogeneous Catalysis

Part of the book series: Catalysis by Metal Complexes ((CMCO,volume 25))

Abstract

Theoretical works on the hydrogenation of carbon dioxide catalysed by transition-metal complexes are reviewed. All the elementary processes in the catalytic cycle, such as insertion of carbon dioxide into the metal-hydride bond, reductive elimination of formic acid, and metathesis of the transition-metal formate intermediate with a dihydrogen molecule are discussed, based on recent theoretical works. Theoretically evaluated energy changes are compared among several possible catalytic cycles, and the most plausible reaction mechanism is proposed. Characteristic features of the catalytic cycle and elementary processes are also discussed.

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Author information

Authors and Affiliations

  1. Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Sakyo-ku, Kyoto, 606-8501, Japan

    Shigeyoshi Sakaki

  2. Information Processing Center, Kumamoto University, Kurokami 2-39-1, Kumamoto, 860-8555, Japan

    Yasuo Musashi

Authors
  1. Shigeyoshi Sakaki
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  2. Yasuo Musashi
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Editors and Affiliations

  1. Unitat de Química Física, Universitat Autònoma de Barcelona, Bellaterra, Catalonia, Spain

    Feliu Maseras  & Agustí Lledós  & 

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© 2002 Kluwer Academic Publishers

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Sakaki, S., Musashi, Y. (2002). Hydrogenation of Carbon Dioxide. In: Maseras, F., Lledós, A. (eds) Computational Modeling of Homogeneous Catalysis. Catalysis by Metal Complexes, vol 25. Springer, Boston, MA. https://doi.org/10.1007/0-306-47718-1_4

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  • DOI: https://doi.org/10.1007/0-306-47718-1_4

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4020-0933-4

  • Online ISBN: 978-0-306-47718-8

  • eBook Packages: Springer Book Archive

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