Electrochemical Strategy for Proton Relay Installation Enhances the Activity of a Hydrogen Evolution Electrocatalyst

Lin, Shaoyang; Banerjee, Samragni; Fortunato, Matthew T.; Xue, Congcong; Huang, Jie; Sokolov, Alexander Yu.; Turro, Claudia

doi:10.1021/jacs.2c06011

Electrochemical Strategy for Proton Relay Installation Enhances the Activity of a Hydrogen Evolution Electrocatalyst

Journal Article · 28 October 2022 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.2c06011· OSTI ID:2421492

^[1]; Banerjee, Samragni ^[2]; Fortunato, Matthew T. ^[2]; Xue, Congcong ^[2]; ^[2]; ^[2]; ^[2]

Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio43214, United States; OSTI
Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio43214, United States

Not provided.

Research Organization:: The Ohio State Univ., Columbus, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0020243

OSTI ID:: 2421492

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 44 Vol. 144; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (66)

Advances in biological hydrogen production processes Das, D.; Veziroglu, T. International Journal of Hydrogen Energy, Vol. 33, Issue 21 https://doi.org/10.1016/j.ijhydene.2008.07.098	journal	November 2008
Earth-abundant hydrogen evolution electrocatalysts McKone, James R.; Marinescu, Smaranda C.; Brunschwig, Bruce S. Chem. Sci., Vol. 5, Issue 3 https://doi.org/10.1039/C3SC51711J	journal	January 2014
Introduction of n -electron valence states for multireference perturbation theory Angeli, C.; Cimiraglia, R.; Evangelisti, S. The Journal of Chemical Physics, Vol. 114, Issue 23 https://doi.org/10.1063/1.1361246	journal	June 2001
Singly versus Doubly Reduced Nickel Porphyrins for Proton Reduction: Experimental and Theoretical Evidence for a Homolytic Hydrogen-Evolution Reaction Han, Yongzhen; Fang, Huayi; Jing, Huize Angewandte Chemie International Edition, Vol. 55, Issue 18 https://doi.org/10.1002/anie.201510001	journal	March 2016
Hydrogen production from renewable and sustainable energy resources: Promising green energy carrier for clean development Hosseini, Seyed Ehsan; Wahid, Mazlan Abdul Renewable and Sustainable Energy Reviews, Vol. 57 https://doi.org/10.1016/j.rser.2015.12.112	journal	May 2016
Recent advances in the mechanisms of the hydrogen evolution reaction by non-innocent sulfur-coordinating metal complexes Drosou, Maria; Kamatsos, Fotios; Mitsopoulou, Christiana A. Inorganic Chemistry Frontiers, Vol. 7, Issue 1 https://doi.org/10.1039/C9QI01113G	journal	January 2020
Perspective on density functional theory Burke, Kieron The Journal of Chemical Physics, Vol. 136, Issue 15 https://doi.org/10.1063/1.4704546	journal	April 2012
Single-chromophore single-molecule photocatalyst for the production of dihydrogen using low-energy light Whittemore, T. J.; Xue, C.; Huang, J. Nature Chemistry, Vol. 12, Issue 2 https://doi.org/10.1038/s41557-019-0397-4	journal	January 2020
Energy-Efficient Hydrogen Evolution by Fe–S Electrocatalysts: Mechanistic Investigations Chu, Kai-Ti; Liu, Yu-Chiao; Chung, Min-Wen Inorganic Chemistry, Vol. 57, Issue 13 https://doi.org/10.1021/acs.inorgchem.8b00543	journal	June 2018
Role of pendant proton relays and proton-coupled electron transfer on the hydrogen evolution reaction by nickel hangman porphyrins Bediako, D. Kwabena; Solis, Brian H.; Dogutan, Dilek K. Proceedings of the National Academy of Sciences, Vol. 111, Issue 42 https://doi.org/10.1073/pnas.1414908111	journal	October 2014
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M. Chemical Physics, Vol. 48, Issue 2 https://doi.org/10.1016/0301-0104(80)80045-0	journal	May 1980
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects Miertuš, S.; Scrocco, E.; Tomasi, J. Chemical Physics, Vol. 55, Issue 1 https://doi.org/10.1016/0301-0104(81)85090-2	journal	February 1981
Proton-Coupled Electron Transfer Weinberg, David R.; Gagliardi, Christopher J.; Hull, Jonathan F. Chemical Reviews, Vol. 112, Issue 7 https://doi.org/10.1021/cr200177j	journal	April 2012
Towards an intelligent design of molecular electrocatalysts Costentin, Cyrille; Savéant, Jean-Michel Nature Reviews Chemistry, Vol. 1, Issue 11 https://doi.org/10.1038/s41570-017-0087	journal	October 2017
On decomposition, degradation, and voltammetric deviation: the electrochemist's field guide to identifying precatalyst transformation Lee, Katherine J.; McCarthy, Brian D.; Dempsey, Jillian L. Chemical Society Reviews, Vol. 48, Issue 11 https://doi.org/10.1039/C8CS00851E	journal	January 2019
Reaction Parameters Influencing Cobalt Hydride Formation Kinetics: Implications for Benchmarking H ₂ -Evolution Catalysts Elgrishi, Noémie; Kurtz, Daniel A.; Dempsey, Jillian L. Journal of the American Chemical Society, Vol. 139, Issue 1 https://doi.org/10.1021/jacs.6b10148	journal	December 2016
Turnover Numbers, Turnover Frequencies, and Overpotential in Molecular Catalysis of Electrochemical Reactions. Cyclic Voltammetry and Preparative-Scale Electrolysis Costentin, Cyrille; Drouet, Samuel; Robert, Marc Journal of the American Chemical Society, Vol. 134, Issue 27, p. 11235-11242 https://doi.org/10.1021/ja303560c	journal	June 2012
Beyond Metal-Hydrides: Non-Transition-Metal and Metal-Free Ligand-Centered Electrocatalytic Hydrogen Evolution and Hydrogen Oxidation Haddad, Andrew Z.; Garabato, Brady D.; Kozlowski, Pawel M. Journal of the American Chemical Society, Vol. 138, Issue 25 https://doi.org/10.1021/jacs.6b04441	journal	June 2016
Thermodynamic Hydricity of Transition Metal Hydrides Wiedner, Eric S.; Chambers, Matthew B.; Pitman, Catherine L. Chemical Reviews, Vol. 116, Issue 15 https://doi.org/10.1021/acs.chemrev.6b00168	journal	June 2016
Ligand-Assisted Metal-Centered Electrocatalytic Hydrogen Evolution upon Reduction of a Bis(thiosemicarbazonato)Ni(II) Complex Jain, Rahul; Mamun, Abdullah Al; Buchanan, Robert M. Inorganic Chemistry, Vol. 57, Issue 21 https://doi.org/10.1021/acs.inorgchem.8b02110	journal	October 2018
Elements of Molecular and Biomolecular Electrochemistry Savéant, Jean-Michel https://doi.org/10.1002/0471758078	book	January 2006
Recent progress in ligand-centered homogeneous electrocatalysts for hydrogen evolution reaction Luo, Geng-Geng; Zhang, Hai-Lin; Tao, Yun-Wen Inorganic Chemistry Frontiers, Vol. 6, Issue 2 https://doi.org/10.1039/C8QI01220B	journal	January 2019
Proton-Coupled Electron Transfer Huynh, My Hang V.; Meyer, Thomas J. Chemical Reviews, Vol. 107, Issue 11 https://doi.org/10.1021/cr0500030	journal	November 2007
A Novel Dirhodium Compound with Neutral, Bridging 9-Ethyladenine Ligands Catalan, Kemal V.; Mindiola, Daniel J.; Ward, Donald L. Inorganic Chemistry, Vol. 36, Issue 11 https://doi.org/10.1021/ic960682k	journal	May 1997
Enzyme-Inspired Synthetic Proton Relays Generate Fast and Acid-Stable Cobalt-Based H₂ Production Electrocatalysts Dolui, Dependu; Khandelwal, Shikha; Shaik, Althaf ACS Catalysis, Vol. 9, Issue 11 https://doi.org/10.1021/acscatal.9b02953	journal	September 2019
Proton-coupled electron transfer kinetics for the hydrogen evolution reaction of hangman porphyrins Roubelakis, Manolis M.; Bediako, D. Kwabena; Dogutan, Dilek K. Energy & Environmental Science, Vol. 5, Issue 7 https://doi.org/10.1039/c2ee21123h	journal	January 2012
Prediction of acidity in acetonitrile solution with COSMO-RS Eckert, Frank; Leito, Ivo; Kaljurand, Ivari Journal of Computational Chemistry, Vol. 30, Issue 5 https://doi.org/10.1002/jcc.21103	journal	April 2009
Iron-Only Hydrogenase Mimics. Thermodynamic Aspects of the Use of Electrochemistry to Evaluate Catalytic Efficiency for Hydrogen Generation Felton, Greg A. N.; Glass, Richard S.; Lichtenberger, Dennis L. Inorganic Chemistry, Vol. 45, Issue 23 https://doi.org/10.1021/ic060984e	journal	November 2006
Hydricity of Transition-Metal Hydrides: Thermodynamic Considerations for CO ₂ Reduction Waldie, Kate M.; Ostericher, Andrew L.; Reineke, Mark H. ACS Catalysis, Vol. 8, Issue 2 https://doi.org/10.1021/acscatal.7b03396	journal	January 2018
Energy-adjustedab initio pseudopotentials for the second and third row transition elements Andrae, D.; H�u�ermann, U.; Dolg, M. Theoretica Chimica Acta, Vol. 77, Issue 2 https://doi.org/10.1007/BF01114537	journal	January 1990
Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions Liu, Tianfei; Guo, Meiyuan; Orthaber, Andreas Nature Chemistry, Vol. 10, Issue 8 https://doi.org/10.1038/s41557-018-0076-x	journal	July 2018
Selective Electrocatalytic Conversion of CO ₂ to HCOOH by a Cationic Rh ₂ (II,II) Complex Manamperi, Hemanthi D.; Witt, Suzanne E.; Turro, Claudia ACS Applied Energy Materials, Vol. 2, Issue 10 https://doi.org/10.1021/acsaem.9b01283	journal	September 2019
Effects of adsorption of electroactive species in stationary electrode polarography Wopschall, Robert H.; Shain, Irving. Analytical Chemistry, Vol. 39, Issue 13 https://doi.org/10.1021/ac50156a018	journal	November 1967
Molecular electrocatalysts can mediate fast, selective CO ₂ reduction in a flow cell Ren, Shaoxuan; Joulié, Dorian; Salvatore, Danielle Science, Vol. 365, Issue 6451 https://doi.org/10.1126/science.aax4608	journal	July 2019
Multielectron, Multistep Molecular Catalysis of Electrochemical Reactions: Benchmarking of Homogeneous Catalysts Costentin, Cyrille; Savéant, Jean-Michel ChemElectroChem, Vol. 1, Issue 7 https://doi.org/10.1002/celc.201300263	journal	June 2014
Molecular mechanisms of cobalt-catalyzed hydrogen evolution Marinescu, S. C.; Winkler, J. R.; Gray, H. B. Proceedings of the National Academy of Sciences, Vol. 109, Issue 38 https://doi.org/10.1073/pnas.1213442109	journal	September 2012
Electrocatalytic Hydrogen Evolution with a Cobalt Complex Bearing Pendant Proton Relays: Acid Strength and Applied Potential Govern Mechanism and Stability Queyriaux, Nicolas; Sun, Dongyue; Fize, Jennifer Journal of the American Chemical Society, Vol. 142, Issue 1 https://doi.org/10.1021/jacs.9b10407	journal	November 2019
The roles of the first and second coordination spheres in the design of molecular catalysts for H ₂ production and oxidation Rakowski DuBois, M.; DuBois, Daniel L. Chem. Soc. Rev., Vol. 38, Issue 1 https://doi.org/10.1039/B801197B	journal	January 2009
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul Chemical Physics Letters, Vol. 350, Issue 3-4 https://doi.org/10.1016/S0009-2614(01)01303-3	journal	December 2001
A Synthetic Nickel Electrocatalyst with a Turnover Frequency Above 100,000 s^-1 for H₂ Production Helm, M. L.; Stewart, M. P.; Bullock, R. M. Science, Vol. 333, Issue 6044, p. 863-866 https://doi.org/10.1126/science.1205864	journal	August 2011
Directing the reactivity of metal hydrides for selective CO ₂ reduction Ceballos, Bianca M.; Yang, Jenny Y. Proceedings of the National Academy of Sciences, Vol. 115, Issue 50 https://doi.org/10.1073/pnas.1811396115	journal	November 2018
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
Concerted heavy-atom bond cleavage and proton and electron transfers illustrated by proton-assisted reductive cleavage of an O-O bond Costentin, C.; Hajj, V.; Robert, M. Proceedings of the National Academy of Sciences, Vol. 108, Issue 21 https://doi.org/10.1073/pnas.1104952108	journal	May 2011
Electronic influences of bridging and chelating diimine ligand coordination in formamidinate-bridged Rh2(II,II) dimers White, Travis A.; Dunbar, Kim R.; Thummel, Randolph P. Polyhedron, Vol. 103 https://doi.org/10.1016/j.poly.2015.10.015	journal	January 2016
Study by cyclic voltammetry of a reversible surface charge transfer reaction when the reactant diffuses to the electrode Garrido, J. A.; Rodríguez, R. M.; Bastida, R. M. Journal of Electroanalytical Chemistry, Vol. 324, Issue 1-2 https://doi.org/10.1016/0022-0728(92)80033-Z	journal	February 1992
Density Functional Theory of Electronic Structure Kohn, W.; Becke, A. D.; Parr, R. G. The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp960669l	journal	January 1996
New Rh ₂ (II,II) Architecture for the Catalytic Reduction of H ⁺ White, Travis A.; Witt, Suzanne E.; Li, Zhanyong Inorganic Chemistry, Vol. 54, Issue 20 https://doi.org/10.1021/acs.inorgchem.5b01823	journal	September 2015
Ligand‐Based PCET Reduction in a Heteroleptic Ni(bpy)(dithiolene) Electrocatalyst Giving Rise to Higher Metal Basicity Required for Hydrogen Evolution Koshiba, Keita; Yamauchi, Kosei; Sakai, Ken ChemElectroChem, Vol. 6, Issue 8 https://doi.org/10.1002/celc.201900400	journal	April 2019
Bimetallic Cooperativity in Proton Reduction with an Amido-Bridged Cobalt Catalyst Kpogo, Kenneth K.; Mazumder, Shivnath; Wang, Denan Chemistry - A European Journal, Vol. 23, Issue 39 https://doi.org/10.1002/chem.201701982	journal	June 2017
Hydrogen Generation by Hangman Metalloporphyrins Lee, Chang Hoon; Dogutan, Dilek K.; Nocera, Daniel G. Journal of the American Chemical Society, Vol. 133, Issue 23 https://doi.org/10.1021/ja202136y	journal	June 2011
Assessment of conditions under which the oxidation of ferrocene can be used as a standard voltammetric reference process in aqueous media Bond, A. M.; McLennan, E. A.; Stojanovic, R. S. Analytical Chemistry, Vol. 59, Issue 24 https://doi.org/10.1021/ac00151a007	journal	December 1987
Recent developments in the P y SCF program package Sun, Qiming; Zhang, Xing; Banerjee, Samragni The Journal of Chemical Physics, Vol. 153, Issue 2 https://doi.org/10.1063/5.0006074	journal	July 2020
Electrode initiated proton-coupled electron transfer to promote degradation of a nickel( ii ) coordination complex McCarthy, Brian D.; Donley, Carrie L.; Dempsey, Jillian L. Chemical Science, Vol. 6, Issue 5 https://doi.org/10.1039/C5SC00476D	journal	January 2015
Hydrogen Oxidation and Production Using Nickel-Based Molecular Catalysts with Positioned Proton Relays Wilson, Aaron D.; Newell, Rachel H.; McNevin, Michael J. Journal of the American Chemical Society, Vol. 128, Issue 1 https://doi.org/10.1021/ja056442y	journal	January 2006
Marcus-type driving force correlations reveal the mechanism of proton-coupled electron transfer for phenols and [Ru(bpy) ₃ ] ³⁺ in water at low pH Soetbeer, Janne; Dongare, Prateek; Hammarström, Leif Chemical Science, Vol. 7, Issue 7 https://doi.org/10.1039/C6SC00597G	journal	January 2016
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules Hehre, W. J.; Ditchfield, R.; Pople, J. A. The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261 https://doi.org/10.1063/1.1677527	journal	March 1972
Evaluation of Homogeneous Electrocatalysts by Cyclic Voltammetry Rountree, Eric S.; McCarthy, Brian D.; Eisenhart, Thomas T. Inorganic Chemistry, Vol. 53, Issue 19 https://doi.org/10.1021/ic500658x	journal	September 2014
Production of hydrogen by electrocatalysis: making the H–H bond by combining protons and hydrides Bullock, R. Morris; Appel, Aaron M.; Helm, Monte L. Chem. Commun., Vol. 50, Issue 24 https://doi.org/10.1039/C3CC46135A	journal	January 2014
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
Inserting a Hydrogen-Bond Relay between Proton Exchanging Sites in Proton-Coupled Electron Transfers Costentin, Cyrille; Robert, Marc; Savéant, Jean-Michel Angewandte Chemie International Edition, Vol. 49, Issue 22 https://doi.org/10.1002/anie.200907192	journal	April 2010
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Mechanism of Nitrogenase H ₂ Formation by Metal-Hydride Protonation Probed by Mediated Electrocatalysis and H/D Isotope Effects Khadka, Nimesh; Milton, Ross D.; Shaw, Sudipta Journal of the American Chemical Society, Vol. 139, Issue 38 https://doi.org/10.1021/jacs.7b07311	journal	September 2017
A Local Proton Source Enhances CO ₂ Electroreduction to CO by a Molecular Fe Catalyst Costentin, Cyrille; Drouet, Samuel; Robert, Marc Science, Vol. 338, Issue 6103 https://doi.org/10.1126/science.1224581	journal	October 2012
Density-Functional Theory of Atoms and Molecules Parr, Robert G.; Weitao, Yang https://doi.org/10.1093/oso/9780195092769.001.0001	book	January 1995
Cationic dirhodium( ii , ii ) complexes for the electrocatalytic reduction of CO ₂ to HCOOH Witt, Suzanne E.; White, Travis A.; Li, Zhanyong Chemical Communications, Vol. 52, Issue 82 https://doi.org/10.1039/C6CC03253B	journal	January 2016

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