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

Dr. Jun Li

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

Prof. Dr. Kazunari Yoshizawa

[email protected]

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)Search for more papers by this author

Dr. Jun Li,

Dr. Jun Li

Institute for Materials Chemistry and Engineering, International Research Centre for Molecular Systems, Kyushu University, Fukuoka 819-0395 (Japan)

Search for more papers by this author

Prof. Dr. Kazunari Yoshizawa,

Corresponding Author

Prof. Dr. Kazunari Yoshizawa

[email protected]

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)Search for more papers by this author

First published: 21 October 2011

https://doi.org/10.1002/ange.201102917

Citations: 3

^†

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.

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Graphical Abstract

Als möglicher Mechanismus der Reduktion von Wasser zu H₂ wurde die reduktive Spaltung von Wasser und α-H-Abstraktion schon lange vermutet, bislang konnte aber kein eindeutiges Beispiel geliefert werden. Detaillierte DFT-Rechnungen zeigen nun, dass dieser Prozess an einem Mo^I-Zentrum energetisch begünstigt ist (siehe Bild). Die Bildung von H₂ nach diesem Mechanismus ist auch an einem Mo^II-Zentrum möglich, allerdings weniger günstig.

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Volume123, Issue50

December 9, 2011

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

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

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