The mechanism of hydrogen evolution in Cu(bztpen)-catalysed water reduction: a DFT study.
نویسندگان
چکیده
The mechanism of water reduction catalysed by a mononuclear copper complex Cu(bztpen) (bztpen = N-benzyl-N,N',N'-tris(pyridine-2-ylmethyl)ethylenediamine) has been elucidated by DFT calculations, revealing that hydrogen evolution proceeds via coupling of a Cu(ii)-hydride and a pendant pyridinium, and providing important implications for the future design of new catalytic systems for water reduction.
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عنوان ژورنال:
- Dalton transactions
دوره 44 21 شماره
صفحات -
تاریخ انتشار 2015