Electrochemically Determined and Structurally Justified Thermochemistry of H atom Transfer on Ti-Oxo Nodes of the Colloidal Metal–Organic Framework Ti-MIL-125

Altınçekiç, Nazmiye Gökçe; Lander, Chance W.; Roslend, Ayman; Yu, Jiaqi; Shao, Yihan; Noh, Hyunho

doi:10.1021/jacs.4c10421

Title: Electrochemically Determined and Structurally Justified Thermochemistry of H atom Transfer on Ti-Oxo Nodes of the Colloidal Metal–Organic Framework Ti-MIL-125

Journal Article · 31 October 2024 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.4c10421 · OSTI ID:2475711

Altınçekiç, Nazmiye Gökçe ^[1]; Lander, Chance W. ^[1]; Roslend, Ayman ^[2];

^[2];

^[1];

^[1]

University of Oklahoma, Norman, OK (United States)
Northwestern University, Evanston, IL (United States)

Titanium dioxide (TiO₂) has long been employed as (photo)electrodes for reactions relevant to energy storage and renewable energy synthesis. Proton-coupled electron transfer (PCET) reactions with equimolar amounts of protons and electrons at the TiO₂ surface or within the bulk structure lie at the center of these reactions. Because a proton and an electron are thermochemically equivalent to an H-atom, these reactions are essentially H-atom transfer reactions. Thermodynamics of H-atom transfer has a complex dependence on the synthetic protocol and chemical history of the electrode, the reaction medium, and many others; together, these complications preclude the understanding of the H-atom transfer thermochemistry with atomic-level structural knowledge. Herein, we report our success in employing open-circuit potential (E_OCP) measurements to quantitatively determine the H-atom transfer thermochemistry at structurally well-defined Ti-oxo clusters within a colloidally stabilized metal–organic framework (MOFs), Ti-MIL-125. The free energy to transfer H-atom, Ti³⁺O–H bond dissociation free energy (BDFE), was measured to be 68(2) kcal mol^-1. To the best of our understanding, this is the first report on using E_OCP measurements to quantify thermochemistry on any MOFs. The proton topology, the structural change upon the redox reaction, and BDFE values were further quantitatively corroborated using computational simulations. Furthermore, comparisons of the E_OCP-derived BDFEs of Ti-MIL-125 to similar parameters in the literature suggest that E_OCP should be the preferred method for quantitatively accurate BDFE calculations. Here, the reported success in employing E_OCP for nanosized Ti- MIL-125 should lay the ground for thermochemical measurements of other colloidal systems, which are otherwise challenging. Implications of these measurements on Ti-MIL-125 as an H-atom acceptor in chemical reactions and comparisons with other MOFs/metal oxides are discussed.

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Research Organization:: University of Chicago, IL (United States); University of Oklahoma, Norman, OK (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0023383

OSTI ID:: 2475711

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 49 Vol. 146; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (113)

An Amine-Functionalized Titanium Metal-Organic Framework Photocatalyst with Visible-Light-Induced Activity for CO2 Reduction Fu, Yanghe; Sun, Dengrong; Chen, Yongjuan Angewandte Chemie International Edition, Vol. 51, Issue 14 https://doi.org/10.1002/anie.201108357	journal	February 2012
A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti ^IV ₃ (μ ₃ -O)(O) ₂ (COO) ₆ ] Cluster Bueken, Bart; Vermoortele, Frederik; Vanpoucke, Danny E. P. Angewandte Chemie International Edition, Vol. 54, Issue 47 https://doi.org/10.1002/anie.201505512	journal	September 2015
Single‐Site, Single‐Metal‐Atom, Heterogeneous Electrocatalyst: Metal–Organic‐Framework Supported Molybdenum Sulfide for Redox Mediator‐Assisted Hydrogen Evolution Reaction Noh, Hyunho; Yang, Ying; Zhang, Xuan ChemElectroChem, Vol. 7, Issue 2 https://doi.org/10.1002/celc.201901650	journal	January 2020
Diffusion versus Desorption: Complex Behavior of H Atoms on an Oxide Surface Yin, X. -L.; Calatayud, M.; Qiu, H. ChemPhysChem, Vol. 9, Issue 2 https://doi.org/10.1002/cphc.200700612	journal	February 2008
Strengths of Acids in Acetonitrile Kütt, Agnes; Tshepelevitsh, Sofja; Saame, Jaan European Journal of Organic Chemistry, Vol. 2021, Issue 9 https://doi.org/10.1002/ejoc.202001649	journal	February 2021
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
An algorithm for the location of transition states Baker, Jon Journal of Computational Chemistry, Vol. 7, Issue 4 https://doi.org/10.1002/jcc.540070402	journal	August 1986
Modification of MIL‐125(Ti) by Incorporating Various Transition Metal Oxide Nanoparticles for Enhanced Photocurrent during Hydrogen and Oxygen Evolution Reactions Fiaz, Muhammad; Athar, Muhammad ChemistrySelect, Vol. 4, Issue 29 https://doi.org/10.1002/slct.201901818	journal	August 2019
Electrosorption Gileadi, Eliezer https://doi.org/10.1007/978-1-4684-1731-9	book	January 1967
Thermodynamics and corrosion Pourbaix, Marcel Corrosion Science, Vol. 30, Issue 10 https://doi.org/10.1016/0010-938X(90)90205-J	journal	January 1990
Ionic radii for use in geochemistry Whittaker, E. J. W.; Muntus, R. Geochimica et Cosmochimica Acta, Vol. 34, Issue 9 https://doi.org/10.1016/0016-7037(70)90077-3	journal	September 1970
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Surface linear potential sweep voltammetry Laviron, E. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 52, Issue 3 https://doi.org/10.1016/S0022-0728(74)80449-3	journal	May 1974
The use of linear potential sweep voltammetry and of a.c. voltammetry for the study of the surface electrochemical reaction of strongly adsorbed systems and of redox modified electrodes Laviron, E. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 100, Issue 1-2 https://doi.org/10.1016/S0022-0728(79)80167-9	journal	June 1979
Properties of thermally prepared iridium dioxide electrodes Ardizzone, S.; Carugati, A.; Trasatti, S. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 126, Issue 1-3 https://doi.org/10.1016/S0022-0728(81)80437-8	journal	September 1981
Mechanism and electrocatalysis in the direct methanol fuel cell Hamnett, A. Catalysis Today, Vol. 38, Issue 4 https://doi.org/10.1016/S0920-5861(97)00054-0	journal	November 1997
Metal-Organic Frameworks for Energy Applications Wang, Hailong; Zhu, Qi-Long; Zou, Ruqiang Chem, Vol. 2, Issue 1 https://doi.org/10.1016/j.chempr.2016.12.002	journal	January 2017
Medium-independent hydrogen atom binding isotherms of nickel oxide electrodes Noh, Hyunho; Mayer, James M. Chem, Vol. 8, Issue 12 https://doi.org/10.1016/j.chempr.2022.08.018	journal	December 2022
Unveiling colloidal nanoparticle properties and interactions at a single entity level Azimzadeh Sani, Mahnaz; Tschulik, Kristina Current Opinion in Electrochemistry, Vol. 37 https://doi.org/10.1016/j.coelec.2022.101195	journal	February 2023
Adsorption of hydrogen on Pt(111) and Pt(100) surfaces and its role in the HOR Strmcnik, D.; Tripkovic, D.; van der Vliet, D. Electrochemistry Communications, Vol. 10, Issue 10, p. 1602-1605 https://doi.org/10.1016/j.elecom.2008.08.019	journal	October 2008
Charge Transport in Zirconium-Based Metal–Organic Frameworks Kung, Chung-Wei; Goswami, Subhadip; Hod, Idan Accounts of Chemical Research, Vol. 53, Issue 6 https://doi.org/10.1021/acs.accounts.0c00106	journal	May 2020
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
The High Chemofidelity of Metal-Catalyzed Hydrogen Atom Transfer Green, Samantha A.; Crossley, Steven W. M.; Matos, Jeishla L. M. Accounts of Chemical Research, Vol. 51, Issue 11 https://doi.org/10.1021/acs.accounts.8b00337	journal	November 2018
Evidence of Bulk Proton Insertion in Nanostructured Anatase and Amorphous TiO ₂ Electrodes Makivić, Nikolina; Cho, Jae-Young; Harris, Kenneth D. Chemistry of Materials, Vol. 33, Issue 9 https://doi.org/10.1021/acs.chemmater.1c00840	journal	April 2021
Photochemical and Electrochemical Applications of Proton-Coupled Electron Transfer in Organic Synthesis Murray, Philip R. D.; Cox, James H.; Chiappini, Nicholas D. Chemical Reviews, Vol. 122, Issue 2 https://doi.org/10.1021/acs.chemrev.1c00374	journal	November 2021
Free Energies of Proton-Coupled Electron Transfer Reagents and Their Applications Agarwal, Rishi G.; Coste, Scott C.; Groff, Benjamin D. Chemical Reviews, Vol. 122, Issue 1 https://doi.org/10.1021/acs.chemrev.1c00521	journal	December 2021
Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer Warburton, Robert E.; Soudackov, Alexander V.; Hammes-Schiffer, Sharon Chemical Reviews, Vol. 122, Issue 12 https://doi.org/10.1021/acs.chemrev.1c00929	journal	March 2022
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
Mn-, Fe-, and Co-Catalyzed Radical Hydrofunctionalizations of Olefins Crossley, Steven W. M.; Obradors, Carla; Martinez, Ruben M. Chemical Reviews, Vol. 116, Issue 15 https://doi.org/10.1021/acs.chemrev.6b00334	journal	June 2016
Tetramethylpiperidine N -Oxyl (TEMPO), Phthalimide N -Oxyl (PINO), and Related N -Oxyl Species: Electrochemical Properties and Their Use in Electrocatalytic Reactions Nutting, Jordan E.; Rafiee, Mohammad; Stahl, Shannon S. Chemical Reviews, Vol. 118, Issue 9 https://doi.org/10.1021/acs.chemrev.7b00763	journal	April 2018
Metal–Organic Frameworks in Heterogeneous Catalysis: Recent Progress, New Trends, and Future Perspectives Bavykina, Anastasiya; Kolobov, Nikita; Khan, Il Son Chemical Reviews, Vol. 120, Issue 16 https://doi.org/10.1021/acs.chemrev.9b00685	journal	March 2020
Metal–Organic Framework-Based Catalysts with Single Metal Sites Wei, Yong-Sheng; Zhang, Mei; Zou, Ruqiang Chemical Reviews, Vol. 120, Issue 21 https://doi.org/10.1021/acs.chemrev.9b00757	journal	May 2020
Electrically Conductive Metal–Organic Frameworks Xie, Lilia S.; Skorupskii, Grigorii; Dincă, Mircea Chemical Reviews https://doi.org/10.1021/acs.chemrev.9b00766	journal	April 2020
Aqueous TiO₂ Nanoparticles React by Proton-Coupled Electron Transfer Peper, Jennifer L.; Gentry, Noreen E.; Boudy, Benjamin Inorganic Chemistry, Vol. 61, Issue 2 https://doi.org/10.1021/acs.inorgchem.1c03125	journal	December 2021
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
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
Standard Reduction Potentials for Oxygen and Carbon Dioxide Couples in Acetonitrile and N , N -Dimethylformamide Pegis, Michael L.; Roberts, John A. S.; Wasylenko, Derek J. Inorganic Chemistry, Vol. 54, Issue 24 https://doi.org/10.1021/acs.inorgchem.5b02136	journal	December 2015
Proton-Coupled Electron Transfer of Cerium Oxide Nanoparticle Thin-Film Electrodes Samantaray, Yash; Martin, Daniel J.; Agarwal, Rishi G. The Journal of Physical Chemistry C, Vol. 127, Issue 8, p. 4015-4020 https://doi.org/10.1021/acs.jpcc.2c06783	journal	February 2023
Choice of Electrolyte Impacts the Selectivity of Proton-Coupled Electrochemical Reactions on Hydrogen Titanate Fortunato, Jenelle; Shin, Yun Kyung; Spencer, Michael A. The Journal of Physical Chemistry C, Vol. 127, Issue 25 https://doi.org/10.1021/acs.jpcc.3c01057	journal	June 2023
Hydrogen Atom Binding Energy of Structurally Well-Defined Cerium Oxide Nodes at the Metal–Organic Framework–Liquid Interfaces Ingram, Zachary J.; Lander, Chance W.; Oliver, Madeleine C. The Journal of Physical Chemistry C, Vol. 128, Issue 23 https://doi.org/10.1021/acs.jpcc.4c02409	journal	June 2024
Proton-Coupled Defects Impact O–H Bond Dissociation Free Energies on Metal Oxide Surfaces Warburton, Robert E.; Mayer, James M.; Hammes-Schiffer, Sharon The Journal of Physical Chemistry Letters, Vol. 12, Issue 40 https://doi.org/10.1021/acs.jpclett.1c02837	journal	October 2021
Revisiting Background Signals and the Electrochemical Windows of Au, Pt, and GC Electrodes in Biological Buffers Lai, Bo-Chang; Wu, Jhih-Guang; Luo, Shyh-Chyang ACS Applied Energy Materials, Vol. 2, Issue 9 https://doi.org/10.1021/acsaem.9b01249	journal	August 2019
Predicting the Energetics of Hydrogen Intercalation in Metal Oxides Using Acid–Base Properties Miu, Evan V.; Mpourmpakis, Giannis; McKone, James R. ACS Applied Materials & Interfaces, Vol. 12, Issue 40 https://doi.org/10.1021/acsami.0c11300	journal	September 2020
Proton-Conductive Cerium-Based Metal–Organic Frameworks Ho, Wei Huan; Li, Shih-Cheng; Wang, Yi-Ching ACS Applied Materials & Interfaces, Vol. 13, Issue 46 https://doi.org/10.1021/acsami.1c17396	journal	November 2021
Promoting Photocatalytic Activity of NH₂-MIL-125(Ti) for H₂ Evolution Reaction through Creation of Ti^III- and Co^I-Based Proton Reduction Sites Kavun, Vitalii; Uslamin, Evgeny; van der Linden, Bart ACS Applied Materials & Interfaces, Vol. 15, Issue 47 https://doi.org/10.1021/acsami.3c15490	journal	November 2023
Study of Electrocatalytic Properties of Metal–Organic Framework PCN-223 for the Oxygen Reduction Reaction Usov, Pavel M.; Huffman, Brittany; Epley, Charity C. ACS Applied Materials & Interfaces, Vol. 9, Issue 39 https://doi.org/10.1021/acsami.7b01547	journal	April 2017
Redox-Mediator-Assisted Electrocatalytic Hydrogen Evolution from Water by a Molybdenum Sulfide-Functionalized Metal–Organic Framework Noh, Hyunho; Kung, Chung-Wei; Otake, Ken-ichi ACS Catalysis, Vol. 8, Issue 10 https://doi.org/10.1021/acscatal.8b02921	journal	September 2018
A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution Lindgren, Per; Kastlunger, Georg; Peterson, Andrew A. ACS Catalysis, Vol. 10, Issue 1 https://doi.org/10.1021/acscatal.9b02799	journal	November 2019
Graphite-Conjugated Acids Reveal a Molecular Framework for Proton-Coupled Electron Transfer at Electrode Surfaces Jackson, Megan N.; Pegis, Michael L.; Surendranath, Yogesh ACS Central Science https://doi.org/10.1021/acscentsci.9b00114	journal	May 2019
Empirical Conversion of p K _a Values between Different Solvents and Interpretation of the Parameters: Application to Water, Acetonitrile, Dimethyl Sulfoxide, and Methanol Rossini, Emanuele; Bochevarov, Art D.; Knapp, Ernst Walter ACS Omega, Vol. 3, Issue 2 https://doi.org/10.1021/acsomega.7b01895	journal	February 2018
WO₃ Nanoparticle-Based Conformable pH Sensor Santos, Lídia; Neto, Joana P.; Crespo, Ana ACS Applied Materials & Interfaces, Vol. 6, Issue 15 https://doi.org/10.1021/am501724h	journal	July 2014
Understanding TiO ₂ Photocatalysis: Mechanisms and Materials Schneider, Jenny; Matsuoka, Masaya; Takeuchi, Masato Chemical Reviews, Vol. 114, Issue 19 https://doi.org/10.1021/cr5001892	journal	May 2014
Chemical Redox Agents for Organometallic Chemistry Connelly, Neil G.; Geiger, William E. Chemical Reviews, Vol. 96, Issue 2 https://doi.org/10.1021/cr940053x	journal	January 1996
H ₂ Evolution and Molecular Electrocatalysts: Determination of Overpotentials and Effect of Homoconjugation Fourmond, Vincent; Jacques, Pierre-André; Fontecave, Marc Inorganic Chemistry, Vol. 49, Issue 22 https://doi.org/10.1021/ic101187v	journal	November 2010
Direct Determination of Equilibrium Potentials for Hydrogen Oxidation/Production by Open Circuit Potential Measurements in Acetonitrile Roberts, John A. S.; Bullock, R. Morris Inorganic Chemistry, Vol. 52, Issue 7 https://doi.org/10.1021/ic302461q	journal	June 2012
Correction to H ₂ Evolution and Molecular Electrocatalysts: Determination of Overpotentials and Effect of Homoconjugation Fourmond, Vincent; Jacques, Pierre-André; Fontecave, Marc Inorganic Chemistry, Vol. 54, Issue 2 https://doi.org/10.1021/ic502988x	journal	December 2014
Electrochemistry and spectroelectrochemistry of nitroxyl free radicals Fish, Judith R.; Swarts, Steven G.; Sevilla, Michael D. The Journal of Physical Chemistry, Vol. 92, Issue 13 https://doi.org/10.1021/j100324a012	journal	June 1988
Electrode potentials and the thermodynamics of isodesmic reactions Parker, Vernon D.; Handoo, Kishan L.; Roness, Frode Journal of the American Chemical Society, Vol. 113, Issue 20 https://doi.org/10.1021/ja00020a007	journal	September 1991
Solvation of anion radicals: gas-phase versus solution Shalev, Haim; Evans, Dennis H. Journal of the American Chemical Society, Vol. 111, Issue 7 https://doi.org/10.1021/ja00189a048	journal	March 1989
Inner-Sphere Heterogeneous Electrode Reactions. Electrocatalysis and Photocatalysis: The Challenge Bard, Allen J. Journal of the American Chemical Society, Vol. 132, Issue 22 https://doi.org/10.1021/ja101578m	journal	June 2010
Electrolyte-Dependent Electrosynthesis and Activity of Cobalt-Based Water Oxidation Catalysts Surendranath, Yogesh; Dincǎ, Mircea; Nocera, Daniel G. Journal of the American Chemical Society, Vol. 131, Issue 7 https://doi.org/10.1021/ja807769r	journal	February 2009
A New Photoactive Crystalline Highly Porous Titanium(IV) Dicarboxylate Dan-Hardi, Meenakshi; Serre, Christian; Frot, Théo Journal of the American Chemical Society, Vol. 131, Issue 31, p. 10857-10859 https://doi.org/10.1021/ja903726m	journal	July 2009
Determining Proton-Coupled Standard Potentials and X–H Bond Dissociation Free Energies in Nonaqueous Solvents Using Open-Circuit Potential Measurements Wise, Catherine F.; Agarwal, Rishi G.; Mayer, James M. Journal of the American Chemical Society, Vol. 142, Issue 24 https://doi.org/10.1021/jacs.0c01032	journal	May 2020
Correction to “Electrochemically Determined O–H Bond Dissociation Free Energies of NiO Electrodes Predict Proton-Coupled Electron Transfer Reactivity” Wise, Catherine F.; Mayer, James M. Journal of the American Chemical Society, Vol. 142, Issue 28 https://doi.org/10.1021/jacs.0c06397	journal	June 2020
Nanoparticle O–H Bond Dissociation Free Energies from Equilibrium Measurements of Cerium Oxide Colloids Agarwal, Rishi G.; Kim, Hyun-Jo; Mayer, James M. Journal of the American Chemical Society, Vol. 143, Issue 7 https://doi.org/10.1021/jacs.0c12799	journal	February 2021
Proton-Coupled Electron Transfer: The Engine of Energy Conversion and Storage Nocera, Daniel G. Journal of the American Chemical Society, Vol. 144, Issue 3 https://doi.org/10.1021/jacs.1c10444	journal	January 2022
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
Bonds over Electrons: Proton Coupled Electron Transfer at Solid–Solution Interfaces Mayer, James M. Journal of the American Chemical Society, Vol. 145, Issue 13 https://doi.org/10.1021/jacs.2c10212	journal	March 2023
Structure–Activity Relationship Insights for Organophosphonate Hydrolysis at Ti(IV) Active Sites in Metal–Organic Frameworks Mian, Mohammad Rasel; Wang, Xijun; Wang, Xingjie Journal of the American Chemical Society, Vol. 145, Issue 13 https://doi.org/10.1021/jacs.2c13887	journal	March 2023
Heterometal Dopant Changes the Mechanism of Proton-Coupled Electron Transfer at the Polyoxovanadate-Alkoxide Surface Cooney, Shannon E.; Walls, M. Rebecca A.; Schreiber, Eric Journal of the American Chemical Society, Vol. 146, Issue 4 https://doi.org/10.1021/jacs.3c14054	journal	January 2024
Photoelectrochemical Proton-Coupled Electron Transfer of TiO₂ Thin Films on Silicon Nedzbala, Hannah S.; Westbroek, Dalaney; Margavio, Hannah R. M. Journal of the American Chemical Society, Vol. 146, Issue 15 https://doi.org/10.1021/jacs.4c00014	journal	April 2024
An Exceptionally Stable Metal–Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation Noh, Hyunho; Cui, Yuexing; Peters, Aaron W. Journal of the American Chemical Society, Vol. 138, Issue 44 https://doi.org/10.1021/jacs.6b08898	journal	October 2016
Bulk-to-Surface Proton-Coupled Electron Transfer Reactivity of the Metal–Organic Framework MIL-125 Saouma, Caroline T.; Richard, Sarah; Smolders, Simon Journal of the American Chemical Society, Vol. 140, Issue 47 https://doi.org/10.1021/jacs.8b09120	journal	October 2018
Electrochemically Determined O–H Bond Dissociation Free Energies of NiO Electrodes Predict Proton-Coupled Electron Transfer Reactivity Wise, Catherine F.; Mayer, James M. Journal of the American Chemical Society, Vol. 141, Issue 38 https://doi.org/10.1021/jacs.9b07923	journal	September 2019
Control of the pH-Dependence of the Band Edges of Si(111) Surfaces Using Mixed Methyl/Allyl Monolayers Johansson, Erik; Boettcher, Shannon W.; O’Leary, Leslie E. The Journal of Physical Chemistry C, Vol. 115, Issue 17 https://doi.org/10.1021/jp109799e	journal	April 2011
Hydrogen Adsorption and Diffusion on the Anatase TiO ₂ (101) Surface: A First-Principles Investigation Islam, Mazharul M.; Calatayud, Monica; Pacchioni, Gianfranco The Journal of Physical Chemistry C, Vol. 115, Issue 14 https://doi.org/10.1021/jp200408v	journal	March 2011
Photoelectrochemical Properties of CH ₃ -Terminated p-Type GaP(111)A Brown, Elizabeth S.; Peczonczyk, Sabrina L.; Wang, Zhijie The Journal of Physical Chemistry C, Vol. 118, Issue 22 https://doi.org/10.1021/jp503147p	journal	May 2014
Photocatalytic Induction of Nanobubbles on TiO ₂ Surfaces Shen, Guangxia; Zhang, Xue Hua; Ming, Ye The Journal of Physical Chemistry C, Vol. 112, Issue 11 https://doi.org/10.1021/jp711850d	journal	February 2008
Energetics of the Nanocrystalline Titanium Dioxide/Aqueous Solution Interface: Approximate Conduction Band Edge Variations between H ₀ = −10 and H _- = +26 Lyon, L. Andrew; Hupp, Joseph T. The Journal of Physical Chemistry B, Vol. 103, Issue 22 https://doi.org/10.1021/jp9908404	journal	June 1999
Electrochemical Photolysis of Water at a Semiconductor Electrode Fujishima, Akira; Honda, Kenichi Nature, Vol. 238, Issue 5358, p. 37-38 https://doi.org/10.1038/238037a0	journal	July 1972
Photoelectrochemical cells Grätzel, Michael Nature, Vol. 414, Issue 6861 https://doi.org/10.1038/35104607	journal	November 2001
Chemical, thermal and mechanical stabilities of metal–organic frameworks Howarth, Ashlee J.; Liu, Yangyang; Li, Peng Nature Reviews Materials, Vol. 1, Issue 3 https://doi.org/10.1038/natrevmats.2015.18	journal	February 2016
Activation of surface oxygen sites on an iridium-based model catalyst for the oxygen evolution reaction Grimaud, Alexis; Demortière, Arnaud; Saubanère, Matthieu Nature Energy, Vol. 2, Issue 1 https://doi.org/10.1038/nenergy.2016.189	journal	December 2016
Self-hydrogenated shell promoting photocatalytic H2 evolution on anatase TiO2 Lu, Yue; Yin, Wen-Jin; Peng, Kai-Lin Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05144-1	journal	July 2018
Exploring dynamic interactions of single nanoparticles at interfaces for surface-confined electrochemical behavior and size measurement Ma, Hui; Chen, Jian-Fu; Wang, Hai-Feng Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16149-0	journal	May 2020
Silane- and peroxide-free hydrogen atom transfer hydrogenation using ascorbic acid and cobalt-photoredox dual catalysis Kamei, Yuji; Seino, Yusuke; Yamaguchi, Yuto Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-020-20872-z	journal	February 2021
The shape of water in zeolites and its impact on epoxidation catalysis Bregante, Daniel T.; Chan, Matthew C.; Tan, Jun Zhi Nature Catalysis, Vol. 4, Issue 9 https://doi.org/10.1038/s41929-021-00672-4	journal	September 2021
Highly active cobalt phosphate and borate based oxygen evolving catalysts operating in neutral and natural waters Esswein, Arthur J.; Surendranath, Yogesh; Reece, Steven Y. Energy Environ. Sci., Vol. 4, Issue 2 https://doi.org/10.1039/C0EE00518E	journal	January 2011
Immobilization of a cobalt catalyst on fullerene in molecular devices for water reduction Chen, Yun; Chen, Hong; Tian, Haining Chemical Communications, Vol. 51, Issue 57 https://doi.org/10.1039/C5CC03856A	journal	January 2015
Dynamic acidity in defective UiO-66 Ling, Sanliang; Slater, Ben Chemical Science, Vol. 7, Issue 7 https://doi.org/10.1039/C5SC04953A	journal	January 2016
On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework Hajek, Julianna; Caratelli, Chiara; Demuynck, Ruben Chemical Science, Vol. 9, Issue 10 https://doi.org/10.1039/C7SC04947A	journal	January 2018
Activation of ultrathin SrTiO ₃ with subsurface SrRuO ₃ for the oxygen evolution reaction Akbashev, A. R.; Zhang, L.; Mefford, J. T. Energy & Environmental Science, Vol. 11, Issue 7 https://doi.org/10.1039/C8EE00210J	journal	January 2018
Structure and solvation of confined water and water–ethanol clusters within microporous Brønsted acids and their effects on ethanol dehydration catalysis Bates, Jason S.; Bukowski, Brandon C.; Greeley, Jeffrey Chemical Science, Vol. 11, Issue 27 https://doi.org/10.1039/D0SC02589E	journal	January 2020
MOF-enabled confinement and related effects for chemical catalyst presentation and utilization Liu, Jian; Goetjen, Timothy A.; Wang, Qining Chemical Society Reviews, Vol. 51, Issue 3 https://doi.org/10.1039/D1CS00968K	journal	January 2022
On the limit of proton-coupled electronic doping in a Ti(iv)-containing MOF Mancuso, Jenna L.; Fabrizio, Kevin; Brozek, Carl K. Chemical Science, Vol. 12, Issue 35 https://doi.org/10.1039/D1SC03019A	journal	January 2021
Gram-scale synthesis of MIL-125 nanoparticles and their solution processability Fabrizio, Kevin; Gormley, Eoghan L.; Davenport, Audrey M. Chemical Science, Vol. 14, Issue 33 https://doi.org/10.1039/D3SC02257A	journal	January 2023
Research progress of MIL-125 and its modifications in photocatalytic hydrogen evolution He, Yijun; Lv, Tianping; Xiao, Bin Journal of Materials Chemistry C, Vol. 11, Issue 21 https://doi.org/10.1039/D3TC00757J	journal	January 2023
Reactivity of nanocolloidal particles γ-Fe2O3 at the charged interfaces : Part 1. The approach of particles to an electrode Lucas, I. T.; Dubois, E.; Chevalet, J. Physical Chemistry Chemical Physics, Vol. 10, Issue 22 https://doi.org/10.1039/b718593f	journal	January 2008
Pseudocapacitive oxide materials for high-rate electrochemical energy storage Augustyn, Veronica; Simon, Patrice; Dunn, Bruce Energy & Environmental Science, Vol. 7, Issue 5 https://doi.org/10.1039/c3ee44164d	journal	January 2014
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian The Journal of Chemical Physics, Vol. 155, Issue 8 https://doi.org/10.1063/5.0055522	journal	August 2021
Powering the planet: Chemical challenges in solar energy utilization Lewis, N. S.; Nocera, D. G. Proceedings of the National Academy of Sciences, Vol. 103, Issue 43, p. 15729-15735 https://doi.org/10.1073/pnas.0603395103	journal	October 2006
Nickel-borate oxygen-evolving catalyst that functions under benign conditions Dinca, M.; Surendranath, Y.; Nocera, D. G. Proceedings of the National Academy of Sciences, Vol. 107, Issue 23 https://doi.org/10.1073/pnas.1001859107	journal	May 2010
A geometric approach to direct minimization Van Voorhis, Troy; Head-Gordon, Martin Molecular Physics, Vol. 100, Issue 11 https://doi.org/10.1080/00268970110103642	journal	June 2002
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Combining theory and experiment in electrocatalysis: Insights into materials design Seh, Zhi Wei; Kibsgaard, Jakob; Dickens, Colin F. Science, Vol. 355, Issue 6321 https://doi.org/10.1126/science.aad4998	journal	January 2017
Metallocenes as references for the determination of redox potentials by cyclic voltammetry Permethylated iron and cobalt sandwich complexes, inhibition by polyamine dendrimers, and the role of hydroxy-containing ferrocenes Aranzaes, Jaime Ruiz; Daniel, Marie-Christine; Astruc, Didier Canadian Journal of Chemistry, Vol. 84, Issue 2 https://doi.org/10.1139/v05-262	journal	February 2006
The Electronic and the Ionic Contribution to the Free Energy of Alkali Metals in Intercalation Compounds Gerischer, H. Journal of The Electrochemical Society, Vol. 141, Issue 9 https://doi.org/10.1149/1.2055115	journal	January 1994
Electrochemical Measurements on Pt, Ir, and Ti Oxides as pH Probes Kinoshita, K.; Madou, M. J. Journal of The Electrochemical Society, Vol. 131, Issue 5 https://doi.org/10.1149/1.2115755	journal	May 1984
Comprehensive Handbook of Chemical Bond Energies Luo, Yu-Ran https://doi.org/10.1201/9781420007282	book	March 2007
Lithium-coupled electron transfer reactions of nano-confined WOx within Zr-based metal–organic framework Ghuffar, Hafsa Abdul; Noh, Hyunho Frontiers in Chemistry, Vol. 12 https://doi.org/10.3389/fchem.2024.1427536	journal	June 2024

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