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Title: Mechanism of water oxidation by [Ru(bda)(L)₂]: The return of the "blue dimer"

We describe here a combined solution-surface-DFT calculations study for complexes of the type [Ru(bda)(L)₂] including X-ray structure of intermediates, their reactivity, as well as pH-dependent electrochemistry and spectroelectrochemistry. These studies shed light on the mechanism of water oxidation by [Ru(bda)(L)₂], revealing key features unavailable from solution studies with sacrificial oxidants.
Authors:
 [1] ;  [1] ;  [2] ;  [1] ;  [1]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States)
  2. Baruch College, New York, NY (United States)
Publication Date:
Report Number(s):
BNL-107984-2015-JA
Journal ID: ISSN 1359-7345; CHCOFS; R&D Project: CO026; KC0304030
Grant/Contract Number:
SC00112704
Type:
Accepted Manuscript
Journal Name:
ChemComm
Additional Journal Information:
Journal Volume: 51; Journal Issue: 19; Journal ID: ISSN 1359-7345
Publisher:
Royal Society of Chemistry
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1183859

Concepcion, Javier J., Zhong, Diane K., Szalda, David J., Muckerman, James T., and Fujita, Etsuko. Mechanism of water oxidation by [Ru(bda)(L)₂]: The return of the "blue dimer". United States: N. p., Web. doi:10.1039/c4cc07968j.
Concepcion, Javier J., Zhong, Diane K., Szalda, David J., Muckerman, James T., & Fujita, Etsuko. Mechanism of water oxidation by [Ru(bda)(L)₂]: The return of the "blue dimer". United States. doi:10.1039/c4cc07968j.
Concepcion, Javier J., Zhong, Diane K., Szalda, David J., Muckerman, James T., and Fujita, Etsuko. 2015. "Mechanism of water oxidation by [Ru(bda)(L)₂]: The return of the "blue dimer"". United States. doi:10.1039/c4cc07968j. https://www.osti.gov/servlets/purl/1183859.
@article{osti_1183859,
title = {Mechanism of water oxidation by [Ru(bda)(L)₂]: The return of the "blue dimer"},
author = {Concepcion, Javier J. and Zhong, Diane K. and Szalda, David J. and Muckerman, James T. and Fujita, Etsuko},
abstractNote = {We describe here a combined solution-surface-DFT calculations study for complexes of the type [Ru(bda)(L)₂] including X-ray structure of intermediates, their reactivity, as well as pH-dependent electrochemistry and spectroelectrochemistry. These studies shed light on the mechanism of water oxidation by [Ru(bda)(L)₂], revealing key features unavailable from solution studies with sacrificial oxidants.},
doi = {10.1039/c4cc07968j},
journal = {ChemComm},
number = 19,
volume = 51,
place = {United States},
year = {2015},
month = {2}
}

Works referenced in this record:

Single-Site, Catalytic Water Oxidation on Oxide Surfaces
journal, November 2009
  • Chen, Zuofeng; Concepcion, Javier J.; Jurss, Jonah W.
  • Journal of the American Chemical Society, Vol. 131, Issue 43, p. 15580-15581
  • DOI: 10.1021/ja906391w

Concerted O atom-proton transfer in the O--O bond forming step in water oxidation
journal, April 2010
  • Chen, Z.; Concepcion, J. J.; Hu, X.
  • Proceedings of the National Academy of Sciences, Vol. 107, Issue 16, p. 7225-7229
  • DOI: 10.1073/pnas.1001132107

Mechanism of Water Oxidation by Single-Site Ruthenium Complex Catalysts
journal, February 2010
  • Concepcion, Javier J.; Tsai, Ming-Kang; Muckerman, James T.
  • Journal of the American Chemical Society, Vol. 132, Issue 5, p. 1545-1557
  • DOI: 10.1021/ja904906v