The mechanism of hydrogen evolution in Cu(bztpen)-catalysed water reduction: a DFT study
Number of Authors: 4
2015 (English)In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 44, no 21, 9736-9739 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2015. Vol. 44, no 21, 9736-9739 p.
IdentifiersURN: urn:nbn:se:su:diva-118554DOI: 10.1039/c5dt01008jISI: 000355000700004OAI: oai:DiVA.org:su-118554DiVA: diva2:825724