Vanadium Substitution Dictates H Atom Uptake at Lindqvist-type Polyoxotungstates

Shiels, Dominic; Lu, Zhou; Pascual-Borràs, Magda; Cajiao, Nathalia; Marinho, Thompson V.; Brennessel, William W.; Neidig, Michael L.; Errington, R. John; Matson, Ellen M.

doi:10.1021/acs.inorgchem.4c03873

Title: Vanadium Substitution Dictates H Atom Uptake at Lindqvist-type Polyoxotungstates

Journal Article · 20 November 2024 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.4c03873 · OSTI ID:2478200

Shiels, Dominic ^[1];

^[2];

^[3];

^[4];

^[2];

^[5]; Errington, R. John ^[3];

^[2]

Department of Chemistry, University of Rochester, Rochester, New York 14627, United States, NUPOM Lab, Chemistry, School of Natural & Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, U.K.
Department of Chemistry, University of Rochester, Rochester, New York 14627, United States
NUPOM Lab, Chemistry, School of Natural & Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, U.K.
Department of Chemistry, University of Rochester, Rochester, New York 14627, United States, Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QR, U.K.
Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QR, U.K.

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

Grant/Contract Number:: SC0023465

OSTI ID:: 2478200

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 49 Vol. 63; ISSN 0020-1669

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (57)

Tetrabutylammonium Isopolyoxometalates Ginsberg, Alvin P. Inorganic Syntheses, Vol. 27 https://doi.org/10.1002/9780470132586.ch15	book	January 1990
Polyoxometalates: Building Blocks for Functional Nanoscale Systems Long, De-Liang; Tsunashima, Ryo; Cronin, Leroy Angewandte Chemie International Edition, Vol. 49, Issue 10, p. 1736-1758 https://doi.org/10.1002/anie.200902483	journal	March 2010
Clustering Six Electrons within “Dawson‐Like” Polyoxometalate: An Open Route toward Its Post‐functionalization Priso, Gabrielle Mpacko; Haouas, Mohamed; Leclerc, Nathalie Angewandte Chemie International Edition, Vol. 62, Issue 49 https://doi.org/10.1002/anie.202312457	journal	November 2023
Bonding Insights from Structural and Spectroscopic Comparisons of {SnW₅} and {TiW₅} Alkoxido‐ and Aryloxido‐Substituted Lindqvist Polyoxometalates Kandasamy, Balamurugan; Bruce, Peter G.; Clegg, William Chemistry – A European Journal, Vol. 24, Issue 11 https://doi.org/10.1002/chem.201705547	journal	January 2018
Electrochemical Behaviour of First Row Transition Metal Substituted Polyoxotungstates: A Comparative Study in Acetonitrile Balula, Maria Salete; Gamelas, José A.; Carapuça, Helena M. European Journal of Inorganic Chemistry, Vol. 2004, Issue 3 https://doi.org/10.1002/ejic.200300292	journal	February 2004
Extending the Lindqvist Family to Late 3d Transition Metals: A Rational Entry to CoW₅ Hexametalate Chemistry Errington, R. John; Harle, Gavin; Clegg, William European Journal of Inorganic Chemistry, Vol. 2009, Issue 34 https://doi.org/10.1002/ejic.200900640	journal	November 2009
Tungsten Redox Waves in [XMW ₁₁ O ₄₀ ] ^n- (X = P, Si, Al and M = W, Mo, V, Nb, Ti) Keggin Compounds - Effect of Localised/Delocalised Charges Aparicio, Pablo A.; Poblet, Josep M.; López, Xavier European Journal of Inorganic Chemistry, Vol. 2013, Issue 10-11 https://doi.org/10.1002/ejic.201201384	journal	February 2013
The influence of polarization functions on molecular orbital hydrogenation energies Hariharan, P. C.; Pople, J. A. Theoretica Chimica Acta, Vol. 28, Issue 3 https://doi.org/10.1007/BF00533485	journal	January 1973
Charge dependence of one-electron redox potentials of Keggin-type heteropolyoxometalate anions Maeda, Kohji; Katano, Hajime; Osakai, Toshiyuki Journal of Electroanalytical Chemistry, Vol. 389, Issue 1-2 https://doi.org/10.1016/0022-0728(95)03872-E	journal	June 1995
Part I. A comparative electrochemical study of transition metal substituted Dawson type heteropolyanions McCormac, Timothy; Fabre, Bruno; Bidan, Gérard Journal of Electroanalytical Chemistry, Vol. 425, Issue 1-2 https://doi.org/10.1016/S0022-0728(96)04959-5	journal	March 1997
Tetracobalt-polyoxometalate catalysts for water oxidation: Key mechanistic details Soriano-López, Joaquín; Musaev, Djamaladdin G.; Hill, Craig L. Journal of Catalysis, Vol. 350 https://doi.org/10.1016/j.jcat.2017.03.018	journal	June 2017
EasySpin, a comprehensive software package for spectral simulation and analysis in EPR Stoll, Stefan; Schweiger, Arthur Journal of Magnetic Resonance, Vol. 178, Issue 1, p. 42-55 https://doi.org/10.1016/j.jmr.2005.08.013	journal	January 2006
Coupled Electron- and Proton-Transfer Processes in the Reduction of α-[P ₂ W ₁₈ O ₆₂ ] ⁶ ^- and α-[H ₂ W ₁₂ O ₄₀ ] ⁶ ^- As Revealed by Simulation of Cyclic Voltammograms Prenzler, Paul D.; Boskovic, Colette; Bond, Alan M. Analytical Chemistry, Vol. 71, Issue 17 https://doi.org/10.1021/ac9814290	journal	June 1999
Proton-Coupled Electron Transfer at the Surface of Polyoxovanadate-Alkoxide Clusters Proe, Kathryn R.; Schreiber, Eric; Matson, Ellen M. Accounts of Chemical Research, Vol. 56, Issue 12 https://doi.org/10.1021/acs.accounts.3c00166	journal	June 2023
Revisiting the Three Vanadium Sandwich-Type Polyoxometalates: Structures, Solution Behavior, and Redox Properties Bamba, Ibrahima Fa; Falaise, Clément; Marrot, Jérôme Inorganic Chemistry, Vol. 61, Issue 21 https://doi.org/10.1021/acs.inorgchem.2c00776	journal	May 2022
H₂ Evolution at a Reduced Hybrid Polyoxometalate and Its Vanadium-Oxo Derivative Used as Molecular Models for Reducible Metal Oxides K/Bidi, Ludivine; Desjonquères, Alix; Izzet, Guillaume Inorganic Chemistry, Vol. 62, Issue 5 https://doi.org/10.1021/acs.inorgchem.2c01741	journal	July 2022
Connecting Thermodynamics and Kinetics of Proton Coupled Electron Transfer at Polyoxovanadate Surfaces Using the Marcus Cross Relation Fertig, Alex A.; Matson, Ellen M. Inorganic Chemistry https://doi.org/10.1021/acs.inorgchem.2c02541	journal	September 2022
Vanadium-Containing Keggin-Type Polyoxometalates, [VM₁₂O₄₀]^3– and [VVM₁₁O₄₀]^4– (M = Mo, W): Structural Characterization and Voltammetric, NMR, and EPR Studies Related to Electrochemical Reduction at Framework and Central Vanadium Sites Yokoyama, Sousuke; Azuma, Shinya; Eguchi, Yohei Inorganic Chemistry, Vol. 63, Issue 1 https://doi.org/10.1021/acs.inorgchem.3c01921	journal	December 2023
Impact of Surface Ligand Identity and Density on the Thermodynamics of H Atom Uptake at Polyoxovanadate-Alkoxide Surfaces Proe, Kathryn R.; Towarnicky, Andreas; Fertig, Alex Inorganic Chemistry, Vol. 63, Issue 16 https://doi.org/10.1021/acs.inorgchem.3c04435	journal	April 2024
Decoding Proton-Coupled Electron Transfer with Potential–p K _a Diagrams McCarthy, Brian D.; Dempsey, Jillian L. Inorganic Chemistry, Vol. 56, Issue 3 https://doi.org/10.1021/acs.inorgchem.6b02325	journal	January 2017
Oxidovanadium(V) Anchored to Silanol-Functionalized Polyoxotungstates: Molecular Models for Single-Site Silica-Supported Vanadium Catalysts Guillemot, Geoffroy; Matricardi, Edoardo; Chamoreau, Lise-Marie ACS Catalysis, Vol. 5, Issue 12 https://doi.org/10.1021/acscatal.5b01878	journal	November 2015
Benchmark Calculations of Absolute Reduction Potential of Ferricinium/Ferrocene Couple in Nonaqueous Solutions Namazian, Mansoor; Lin, Ching Yeh; Coote, Michelle L. Journal of Chemical Theory and Computation, Vol. 6, Issue 9 https://doi.org/10.1021/ct1003252	journal	July 2010
Synthesis and Redox Characterization of the Polyoxo Anion, γ*-[S ₂ W ₁₈ O ₆₂ ] ⁴ ^- : A Unique Fast Oxidation Pathway Determines the Characteristic Reversible Electrochemical Behavior of Polyoxometalate Anions in Acidic Media Richardt, Peter J. S.; Gable, Robert W.; Bond, Alan M. Inorganic Chemistry, Vol. 40, Issue 4 https://doi.org/10.1021/ic000793q	journal	January 2001
Electrochemical and photochemical reduction of decatungstate: a reinvestigation Chemseddine, A.; Sanchez, C.; Livage, J. Inorganic Chemistry, Vol. 23, Issue 17 https://doi.org/10.1021/ic00185a014	journal	August 1984
Effect of the Central Oxoanion Size on the Voltammetric Properties of Keggin-Type [XW₁₂O₄₀]ⁿ⁻ (n = 2−6) Complexes Nakajima, Kiyomi; Eda, Kazuo; Himeno, Sadayuki Inorganic Chemistry, Vol. 49, Issue 11 https://doi.org/10.1021/ic1003353	journal	April 2010
Influence of the Heteroatom Size on the Redox Potentials of Selected Polyoxoanions Mbomekallé, Israël-Martyr; López, Xavier; Poblet, Josep M. Inorganic Chemistry, Vol. 49, Issue 15 https://doi.org/10.1021/ic100675h	journal	June 2010
Heteropoly Blues. I. Reduction Stoichiometries and Reduction Potentials of Some 12-Tungstates Pope, Michael T.; Varga, Gideon M. Inorganic Chemistry, Vol. 5, Issue 7 https://doi.org/10.1021/ic50041a038	journal	July 1966
Oxygen-17 nuclear magnetic resonance spectroscopy of polyoxometalates. 1. Sensitivity and resolution Filowitz, M.; Ho, R. K. C.; Klemperer, W. G. Inorganic Chemistry, Vol. 18, Issue 1 https://doi.org/10.1021/ic50191a021	journal	January 1979
How Can Multielectron Transfer Be Realized? A Case Study with Keggin-Type Polyoxometalates in Acetonitrile Eda, Kazuo; Osakai, Toshiyuki Inorganic Chemistry, Vol. 54, Issue 6 https://doi.org/10.1021/ic502970q	journal	February 2015
Synthesis and Characterization of the Mixed-Valence Diamagnetic Two-Electron-Reduced Isopolytungstate [W₁₀O₃₂]⁶^-. Evidence for an Asymmetric d-Electron Distribution over the Tungsten Sites Duncan, Dean C.; Hill, Craig L. Inorganic Chemistry, Vol. 35, Issue 20 https://doi.org/10.1021/ic960226w	journal	January 1996
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
Electron delocalization in mixed-valence tungsten polyanions Sanchez, C.; Livage, J.; Launay, J. P. Journal of the American Chemical Society, Vol. 105, Issue 23 https://doi.org/10.1021/ja00361a012	journal	November 1983
Concerted Multiproton–Multielectron Transfer for the Reduction of O₂ to H₂O with a Polyoxovanadate Cluster Fertig, Alex A.; Brennessel, William W.; McKone, James R. Journal of the American Chemical Society, Vol. 143, Issue 38 https://doi.org/10.1021/jacs.1c07076	journal	September 2021
Oxygen-Atom Defect Formation in Polyoxovanadate Clusters via Proton-Coupled Electron Transfer Schreiber, Eric; Fertig, Alex A.; Brennessel, William W. Journal of the American Chemical Society, Vol. 144, Issue 11 https://doi.org/10.1021/jacs.1c13432	journal	March 2022
Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica-Supported Catalyst Zhang, Teng; Solé-Daura, Albert; Hostachy, Sarah Journal of the American Chemical Society, Vol. 140, Issue 44 https://doi.org/10.1021/jacs.8b09048	journal	October 2018
Selective Hydrogenation of Azobenzene to Hydrazobenzene via Proton-Coupled Electron Transfer from a Polyoxotungstate Cluster Lu, Zhou; Cooney, Shannon E.; McKone, James R. JACS Au https://doi.org/10.1021/jacsau.4c00127	journal	March 2024
Effect of Cations in Infrared and Computational Analysis of Vanadium-Containing Six-Coordinate Oxotungstates Dmitrenko, Olga; Huang, Wenlin; Polenova, Tatyana E. The Journal of Physical Chemistry B, Vol. 107, Issue 31 https://doi.org/10.1021/jp022560l	journal	July 2003
Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide Kelly, Casey P.; Cramer, Christopher J.; Truhlar, Donald G. The Journal of Physical Chemistry B, Vol. 111, Issue 2 https://doi.org/10.1021/jp065403l	journal	January 2007
Synthesis, structures and applications of electron-rich polyoxometalates Gumerova, Nadiia I.; Rompel, Annette Nature Reviews Chemistry, Vol. 2, Issue 2 https://doi.org/10.1038/s41570-018-0112	journal	February 2018
Synthesis and redox properties of triarylmethane dyecation salts of anions [M₆O₁₉]²⁻(M = Mo, W) Guo, Si-Xuan; Xie, Jingli; Gilbert-Wilson, Ryan Dalton Trans., Vol. 40, Issue 2 https://doi.org/10.1039/C0DT00882F	journal	January 2011
Regioselectivity of concerted proton–electron transfer at the surface of a polyoxovanadate cluster Schreiber, Eric; Brennessel, William W.; Matson, Ellen M. Chemical Science, Vol. 14, Issue 6 https://doi.org/10.1039/D2SC05928B	journal	January 2023
Accelerated rates of proton coupled electron transfer to oxygen deficient polyoxovanadate–alkoxide clusters Cooney, Shannon E.; Schreiber, Eric; Brennessel, William W. Inorganic Chemistry Frontiers, Vol. 10, Issue 9 https://doi.org/10.1039/D3QI00129F	journal	January 2023
The aerosol-assisted chemical vapour deposition of Mo-doped BiVO₄ photoanodes for solar water splitting: an experimental and computational study Zhao, Shaobin; Jia, Chenglin; Shen, Xinyi Journal of Materials Chemistry A, Vol. 12, Issue 39 https://doi.org/10.1039/D4TA02605E	journal	January 2024
Electrochemical behavior of a series of undecatungstozincates monosubstituted by first-row transition metals, ZnW11M(H2O)O39n− (M = Cr, Mn, Fe, Co, Ni, Cu or Zn) Cheng, Long; Sun, Haoran; Liu, Baifeng Journal of the Chemical Society, Dalton Transactions, Issue 15 https://doi.org/10.1039/a901846h	journal	January 1999
Detailed voltammetric and EPR study of protonation reactions accompanying the one-electron reduction of Keggin-type polyoxometalates, [XVVM11O40]4− (X = P, As; M = Mo, W) in acetonitrile Nambu, Jun-ichi; Ueda, Tadaharu; Guo, Si-Xuan Dalton Transactions, Vol. 39, Issue 31 https://doi.org/10.1039/c003248d	journal	January 2010
Structure, properties and reactivity of polyoxometalates: a theoretical perspective López, Xavier; Carbó, Jorge J.; Bo, Carles Chemical Society Reviews, Vol. 41, Issue 22 https://doi.org/10.1039/c2cs35168d	journal	January 2012
Engineering polyoxometalates with emergent properties Miras, Haralampos N.; Yan, Jun; Long, De-Liang Chemical Society Reviews, Vol. 41, Issue 22 https://doi.org/10.1039/c2cs35190k	journal	January 2012
From serendipity to design of polyoxometalates at the nanoscale, aesthetic beauty and applications Cronin, Leroy; Müller, Achim Chemical Society Reviews, Vol. 41, Issue 22 https://doi.org/10.1039/c2cs90087d	journal	January 2012
Structurally characterised vanadium(v)-substituted Keggin-type heteropolysulfates [SVM11O40]3− (M = Mo, W): voltammetric and spectroscopic studies related to the V(v)/V(iv) redox couple Ueda, Tadaharu; Nambu, Jun-ichi; Lu, Jinzhen Dalton Transactions, Vol. 43, Issue 14 https://doi.org/10.1039/c3dt53161a	journal	January 2014
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
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements Francl, Michelle M.; Pietro, William J.; Hehre, Warren J. The Journal of Chemical Physics, Vol. 77, Issue 7, p. 3654-3665 https://doi.org/10.1063/1.444267	journal	October 1982
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg Hay, P. Jeffrey; Wadt, Willard R. The Journal of Chemical Physics, Vol. 82, Issue 1 https://doi.org/10.1063/1.448799	journal	January 1985
Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correction Becke, Axel D. The Journal of Chemical Physics, Vol. 96, Issue 3 https://doi.org/10.1063/1.462066	journal	February 1992
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics Cancès, E.; Mennucci, B.; Tomasi, J. The Journal of Chemical Physics, Vol. 107, Issue 8 https://doi.org/10.1063/1.474659	journal	August 1997
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Crystal structure refinement with SHELXL Sheldrick, George M. Acta Crystallographica Section C Structural Chemistry, Vol. 71, Issue 1, p. 3-8 https://doi.org/10.1107/S2053229614024218	journal	January 2015
SHELXT – Integrated space-group and crystal-structure determination Sheldrick, George M. Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8 https://doi.org/10.1107/S2053273314026370	journal	January 2015

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