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Computational Evidence for Hydrogen Generation by Reductive Cleavage of Water and α-H Abstraction on a Molybdenum Complex

Authors

  • Dr. Jun Li,

    1. Institute for Materials Chemistry and Engineering, International Research Centre for Molecular Systems, Kyushu University, Fukuoka 819-0395 (Japan)
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  • Prof. Dr. Kazunari Yoshizawa

    Corresponding author
    1. Institute for Materials Chemistry and Engineering, International Research Centre for Molecular Systems, Kyushu University, Fukuoka 819-0395 (Japan)
    • Institute for Materials Chemistry and Engineering, International Research Centre for Molecular Systems, Kyushu University, Fukuoka 819-0395 (Japan)
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  • K.Y. acknowledges Grants-in-Aid (Nos. 18GS0207 and 22245028) for Scientific Research from Japan Society for the Promotion of Science (JSPS) and the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT), the Nanotechnology Support Project of MEXT, the MEXT Project of Integrated Research on Chemical Synthesis, the Kyushu University Global COE Project “Future Molecular Systems”, and CREST of the Japan Science and Technology Cooperation for their support of this work.

Abstract

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Long-standing hypothesis now verified: H2 generation by reductive cleavage of water and α-H abstraction has long been considered as a possible mechanism for reduction of water to H2, but a clear example was not established up to now. Detailed DFT calculations now reveal that this process is energetically favorable on an MoI site (see picture). Formation of H2 by this mechanism is also feasible, albeit less favorable, on an MoII site.

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