Computational evidence for hydrogen generation by reductive cleavage of water and α-H abstraction on a molybdenum complex

研究成果: ジャーナルへの寄稿記事

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抄録

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.

元の言語英語
ページ(範囲)11972-11975
ページ数4
ジャーナルAngewandte Chemie - International Edition
50
発行部数50
DOI
出版物ステータス出版済み - 12 9 2011

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Molybdenum
Hydrogen
Water
Discrete Fourier transforms

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)

これを引用

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