Intramolecular proton transfer boosts water oxidation catalyzed by a Ru complex

Matheu, Roc; Ertem, Mehmed Z.; Benet-Buchholz, J.; Coronado, Eugenio; Batista, Victor S.; Sala, Xavier; Llobet, Antoni

doi:10.1021/jacs.5b06541

Intramolecular proton transfer boosts water oxidation catalyzed by a Ru complex

Journal Article · Thu Jul 30 00:00:00 EDT 2015 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.5b06541· OSTI ID:1226070

Matheu, Roc ^[1]; Ertem, Mehmed Z. ^[2]; Benet-Buchholz, J. ^[1]; Coronado, Eugenio ^[3]; Batista, Victor S. ^[4]; Sala, Xavier ^[5]; Llobet, Antoni ^[6]

Institute of Chemical Research of Catalonia (ICIQ), Tarragona (Spain)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Univ. de Valencia, Paterna (Spain)
Yale Univ., New Haven, CT (United States)
Univ. Autonoma de Barcelona, Barcelona (Spain)
Institute of Chemical Research of Catalonia (ICIQ), Tarragona (Spain); Univ. Autonoma de Barcelona, Barcelona (Spain)

We introduce a new family of complexes with the general formula [Ruⁿ(tda)(py)2]^m+ (n = 2, m = 0, 1; n = 3, m = 1, 2⁺; n = 4, m = 2, 3²⁺), with tda^2– being [2,2':6',2"-terpyridine]-6,6"-dicarboxylate, including complex [Ru^IV(OH)(tda-κ-N³O)(py)₂]⁺, 4H⁺, which we find to be an impressive water oxidation catalyst, formed by hydroxo coordination to 3²⁺ under basic conditions. The complexes are synthesized, isolated, and thoroughly characterized by analytical, spectroscopic (UV–vis, nuclear magnetic resonance, electron paramagnetic resonance), computational, and electrochemical techniques (cyclic voltammetry, differential pulse voltammetry, coulometry), including solid-state monocrystal X-ray diffraction analysis. In oxidation state IV, the Ru center is seven-coordinated and diamagnetic, whereas in oxidation state II, the complex has an unbonded dangling carboxylate and is six-coordinated while still diamagnetic. With oxidation state III, the coordination number is halfway between the coordination of oxidation states II and IV. Species generated in situ have also been characterized by spectroscopic, computational, and electrochemical techniques, together with the related species derived from a different degree of protonation and oxidation states. 4H⁺ can be generated potentiometrically, or voltammetrically, from 3²⁺, and both coexist in solution. While complex 3²⁺ is not catalytically active, the catalytic performance of complex 4H⁺ is characterized by the foot of the wave analysis, giving an impressive turnover frequency record of 8000 s^–1 at pH 7.0 and 50,000 s^–1 at pH 10.0. Density functional theory calculations provide a complete description of the water oxidation catalytic cycle of 4H⁺, manifesting the key functional role of the dangling carboxylate in lowering the activation free energies that lead to O–O bond formation.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

OSTI ID:: 1226070

Alternate ID(s):: OSTI ID: 1370801
OSTI ID: 1386273

Report Number(s):: BNL--108552-2015-JA; KC0301020

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 33 Vol. 137; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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O–O bond formation in ruthenium-catalyzed water oxidation: single-site nucleophilic attack vs. O–O radical coupling Shaffer, David W.; Xie, Yan; Concepcion, Javier J. Chemical Society Reviews, Vol. 46, Issue 20 https://doi.org/10.1039/c7cs00542c	journal	January 2017
Synthesis and characterization of [Ru(NC ^NHC O)(bpy)L] ⁺ complexes and their reactivity towards water oxidation Cai, Fanglin; Su, Wei; Younus, Hussein A. New Journal of Chemistry, Vol. 42, Issue 4 https://doi.org/10.1039/c7nj03198j	journal	January 2018
Incorporation of redox-inactive cations promotes iron catalyzed aerobic C–H oxidation at mild potentials Chantarojsiri, Teera; Ziller, Joseph W.; Yang, Jenny Y. Chemical Science, Vol. 9, Issue 9 https://doi.org/10.1039/c7sc04486k	journal	January 2018
Collaboration between experiment and theory in solar fuels research Spies, Jacob A.; Perets, Ethan A.; Fisher, Katherine J. Chemical Society Reviews, Vol. 48, Issue 7 https://doi.org/10.1039/c8cs00819a	journal	January 2019
Artificial photosynthesis: opportunities and challenges of molecular catalysts Zhang, Biaobiao; Sun, Licheng Chemical Society Reviews, Vol. 48, Issue 7 https://doi.org/10.1039/c8cs00897c	journal	January 2019
Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts Schilling, Mauro; Böhler, Michael; Luber, Sandra Dalton Transactions, Vol. 47, Issue 31 https://doi.org/10.1039/c8dt01209a	journal	January 2018
Kinetics and mechanisms of catalytic water oxidation Fukuzumi, Shunichi; Lee, Yong-Min; Nam, Wonwoo Dalton Transactions, Vol. 48, Issue 3 https://doi.org/10.1039/c8dt04341h	journal	January 2019
Early photophysical events of a ruthenium( ii ) molecular dyad capable of performing photochemical water oxidation and of its model compounds Nastasi, Francesco; Santoro, Antonio; Serroni, Scolastica Photochemical & Photobiological Sciences, Vol. 18, Issue 9 https://doi.org/10.1039/c8pp00530c	journal	January 2019
A hybrid molecular photoanode for efficient light-induced water oxidation Grau, Sergi; Berardi, Serena; Moya, Alicia Sustainable Energy & Fuels, Vol. 2, Issue 9 https://doi.org/10.1039/c8se00146d	journal	January 2018
Ir- and Ru-doped layered double hydroxides as affordable heterogeneous catalysts for electrochemical water oxidation Fagiolari, Lucia; Zaccaria, Francesco; Costantino, Ferdinando Dalton Transactions, Vol. 49, Issue 8 https://doi.org/10.1039/c9dt04306c	journal	January 2020
Multi-potential-step chronocoulospectrometry for electrocatalytic water oxidation by a mononuclear ruthenium aquo complex immobilized on a mesoporous ITO electrode Tsubonouchi, Yuta; Honta, Junichiro; Sato, Taisei Dalton Transactions, Vol. 49, Issue 5 https://doi.org/10.1039/c9dt04442f	journal	January 2020
Structural evolution of the Ru-bms complex to the real water oxidation catalyst of Ru-bda: the bite angle matters Yang, Jing; Liu, Bin; Duan, Lele Dalton Transactions, Vol. 49, Issue 14 https://doi.org/10.1039/c9dt04693c	journal	January 2020
Pentanuclear iron catalysts for water oxidation: substituents provide two routes to control onset potentials Praneeth, Vijayendran K. K.; Kondo, Mio; Okamura, Masaya Chemical Science, Vol. 10, Issue 17 https://doi.org/10.1039/c9sc00678h	journal	January 2019
Structural features of molecular electrocatalysts in multi-electron redox processes for renewable energy – recent advances Das, Biswanath; Thapper, Anders; Ott, Sascha Sustainable Energy & Fuels, Vol. 3, Issue 9 https://doi.org/10.1039/c9se00280d	journal	January 2019
Strategic Isolation of a Polyoxocation Mimicking Vanadium(V) Oxide Layered-Structure by Stacking of [H2V2O8]4− Anions Bridged by (1,4,7-Triazacyclononane)Co(III) Complexes No authors listed Frontiers in Chemistry, Vol. 6 https://doi.org/10.3389/fchem.2018.00375	journal	August 2018
Modeling the Catalyst Activation Step in a Metal–Ligand Radical Mechanism Based Water Oxidation System Govindarajan, Nitish; Meijer, Evert Jan Inorganics, Vol. 7, Issue 5 https://doi.org/10.3390/inorganics7050062	journal	May 2019
Ruthenium water oxidation catalysts containing the non-planar tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH$_2$) Scherrer, Dominik; Schilling, Mauro; Luber, Sandra Royal Society of Chemistry https://doi.org/10.5167/uzh-133096	text	January 2016
Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts Schilling, Mauro; Böhler, Michael; Luber, Sandra Royal Society of Chemistry https://doi.org/10.5167/uzh-162383	text	January 2018
Ir- and Ru-doped layered double hydroxides as affordable heterogeneous catalysts for electrochemical water oxidation Fagiolari, Lucia; Zaccaria, Francesco; Costantino, Ferdinando Royal Society of Chemistry https://doi.org/10.5167/uzh-198940	text	January 2020
Optimization of Synthetically Versatile Pyridylidene Amide Ligands for Efficient Iridium-Catalyzed Water Oxidation Navarro Blasco, Miquel; Smith, Christene A.; Li, Mo Wiley-VCH https://doi.org/10.7892/boris.116956	text	January 2018
Iridium Water Oxidation Catalysts Based on Pyridine‐Carbene Alkyl‐Substituted Ligands Corbucci, Ilaria; Zaccaria, Francesco; Heath, Rachel WILEY-VCH https://doi.org/10.7892/boris.139062	text	January 2019

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Ru complexes
electrocatalysis
intramolecular proton transfer
redox properties
seven coordination
water oxidation catalysis
water splitting

CCDC 1421699: Experimental Crystal Structure Determination: ZULKIC : bis(Pyridine)-(2,2':6',2''-terpyridine-6,6''-dicarboxylato)-ruthenium bis(hexafluorophosphate) Matheu, Roc; Ertem, Mehmed Z.; Benet-Buchholz, Jordi https://doi.org/10.5517/cc1jqd8x The current record is supplemented by this dataset	dataset	August 2015
CCDC 1421700: Experimental Crystal Structure Determination: ZULKUO : bis(Pyridine-N)-(2,2':6',2''-terpyridine-6,6''-dicarboxylato-N,N',N'',O,O')-ruthenium bis(pyridine-N)-(2,2':6',2''-terpyridine-6,6''-dicarboxylato-N,N',N'',O)-ruthenium methanol solvate monohydrate Matheu, Roc; Ertem, Mehmed Z.; Benet-Buchholz, Jordi https://doi.org/10.5517/cc1jqd9y The current record is supplemented by this dataset	dataset	August 2015
CCDC 1421701: Experimental Crystal Structure Determination: ZULLEZ : bis(Pyridine)-(2,2':6',2''-terpyridine-6,6''-dicarboxylato)-ruthenium hexafluorophosphate Matheu, Roc; Ertem, Mehmed; Benet-Buchholz, Jordi https://doi.org/10.5517/cc1jqdbz The current record is supplemented by this dataset	dataset	August 2015

Intramolecular proton transfer boosts water oxidation catalyzed by a Ru complex

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