The mechanism of hydrogen evolution in Cu(bztpen)-catalysed water reduction: a DFT study.
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.
Key Laboratory for Large-Format Battery Materials and System, Ministry of Education, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, China. rongzhen@hust.edu.cn.
Rong-Zhen
RZ
Liao
Mei
M
Wang
Licheng
L
Sun
Per E M
PE
Siegbahn