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The mechanism of hydrogen evolution in Cu(bztpen)-catalysed water reduction: a DFT study
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. Dalian University of Technology (DUT), China.ORCID iD: 0000-0002-4521-2870
2015 (English)In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 44, no 21, 9736-9739 p.Article in journal (Refereed) Published
Abstract [en]

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.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-172272DOI: 10.1039/c5dt01008jISI: 000355000700004PubMedID: 25928325Scopus ID: 2-s2.0-84930505805OAI: oai:DiVA.org:kth-172272DiVA: diva2:846970
Funder
Swedish Research CouncilKnut and Alice Wallenberg Foundation
Note

QC 20150818

Available from: 2015-08-18 Created: 2015-08-14 Last updated: 2017-12-04Bibliographically approved

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Sun, Licheng

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