Issue 21, 2015
From the journal:

Dalton Transactions

The mechanism of hydrogen evolution in Cu(bztpen)-catalysed water reduction: a DFT study†

Rong-Zhen Liao,*a   Mei Wang,b   Licheng Sunbc  and  Per E. M. Siegbahn*d  

* Corresponding authors

a 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
E-mail: rongzhen@hust.edu.cn

b State Key Laboratory of Fine Chemicals, DUT-KTH Joint Education and Research Center on Molecular Devices, Dalian University of Technology (DUT), Dalian 116024, China

c Department of Chemistry, KTH Royal Institute of Technology, Stockholm 10044, Sweden

d Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, SE-10691 Stockholm, Sweden
E-mail: ps@organ.su.se

Abstract

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.

Graphical abstract: The mechanism of hydrogen evolution in Cu(bztpen)-catalysed water reduction: a DFT study

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Article information

DOI
https://doi.org/10.1039/C5DT01008J
Article type
Communication
Submitted
13 Mar 2015
Accepted
20 Apr 2015
First published
20 Apr 2015

Dalton Trans., 2015,44, 9736-9739

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The mechanism of hydrogen evolution in Cu(bztpen)-catalysed water reduction: a DFT study

R. Liao, M. Wang, L. Sun and P. E. M. Siegbahn, Dalton Trans., 2015, 44, 9736 DOI: 10.1039/C5DT01008J

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