Fast Catalysis at Low Overpotential: Designing Efficient Dicationic Re(bpy²⁺)(CO)₃I Electrocatalysts for CO₂ Reduction
Rotundo, L.; Ahmad, S.; Cappuccino, C.; Pearce, A. J.; Nedzbala, H.; Bottum, S. R.; Mayer, J. M.; Cahoon, J. F.; Grills, D. C.; Ertem, M. Z.; Manbeck, G. F. Fast Catalysis at Low Overpotential: Designing Efficient Dicationic Re(bpy²⁺)(CO)₃I Electrocatalysts for CO₂ Reduction, J. Am. Chem. Soc., 2024, In Press https://doi.org/10.1021/jacs.4c08084
Trust Not Verify? The Critical Need for Data Curation Standards in Materials Informatics
Hart, M.; Idanwekhai, K.; Alves, V. M.; Miller, A. J. M.; Dempsey, J. L.; Cahoon, J. F.; Chen, C-H.; Winkler, D. A.; Muratov, E. N.; Tropsha, A. Trust Not Verify? The Critical Need for Data Curation Standards in Materials Informatics, Chem. Mater., 2024, In Press. https://doi.org/10.1021/acs.chemmater.4c00981
Diazonium-Functionalized Silicon Hybrid Photoelectrodes: Film Thickness and Composition Effects on Photoelectrochemical Behavior
Teitsworth, T. S.; Fang, H.; Harvey, A. K.; Orr, A. D.; Donley, C. L.; Fakhraai, Z.; Atkin, J. M.; Lockett, M. R. Diazonium-Functionalized Silicon Hybrid Photoelectrodes: Film Thickness and Composition Effects on Photoelectrochemical Behavior, Langmuir, 2024, 40 (34), 18133-18141. https://doi.org/10.1021/acs.langmuir.4c01787
Covalent Functionalization of Silicon with Plasma-Grown “Fuzzy” Graphene: Robust Aqueous Photoelectrodes for CO₂ Reduction by Molecular Catalysts
Oyetade, O.; Wang, Y.; He, S.; Margavio, H.; Bottum, S.; Rooney, C.; Wang, H.; Donley, C.; Parsons, G.; Cohen-Karni, T.; Cahoon, J. Covalent Functionalization of Silicon with Plasma-grown ‘Fuzzy’ Graphene: Robust Aqueous Photoelectrodes for CO2 Reduction by Molecular Catalysts, ACS Appl. Mater. Interfaces, 2024, 16 (29), 37885–37895. https://doi.org/10.1021/acsami.4c04691
Formal Oxidation States and Coordination Environments in the Catalytic Reduction of CO to Methanol
Barba-Nieto, I.; Müller, A. V.; Titus, C. J.; Wierzbicki, D.; Jaye, C.; Ertem, M. Z.; Meyer, G. J.; Concepcion, J. J.; Rodriguez, J. Formal Oxidation States and Coordination Environments in the Catalytic Reduction of CO to Methanol, ACS Energy Lett., 2024, 9, 3815-3817. https://pubs.acs.org/doi/10.1021/acsenergylett.4c01269
Proton-Coupled Electron Transfer Mechanisms for CO₂ Reduction to Methanol Catalyzed by Surface-Immobilized Cobalt Phthalocyanine
Hutchison, P.; Smith, L. E.; Rooney, C. L.; Wang, H.; Hammes-Schiffer, S. Proton-Coupled Electron Transfer Mechanisms for CO2 Reduction to Methanol Catalyzed by Surface-Immobilized Cobalt Phthalocyanine, J. Am. Chem. Soc., 2024, 146 (29) 20230-20240. https://doi.org/10.1021/jacs.4c05444
Open Circuit Potential Method for Thermodynamic Hydricity Measurements of Metal Hydrides
Smith, A. M.; Miller, A. J. M. Open Circuit Potential Method for Thermodynamic Hydricity Measurements of Metal Hydrides, 2024, In Press. https://doi.org/10.1021/acs.organomet.4c00144
Absolute band-edge energies are over-emphasized in the design of photoelectrochemical materials
Kaufman, A. J.; Nielander, A. C.; Meyer, G. J.; Maldonado, S.; Ardo, S.; Boettcher, S. W. Absolute band-edge energies are over-emphasized in the design of photoelectrochemical materials, 2024, Nat. Catal., 7, 615-623. https://doi.org/10.1038/s41929-024-01161-0
Reductive Dynamic and Static Excited State Quenching of a Homoleptic Ruthenium Complex Bearing Aldehyde Groups
Dickenson, J. C.; Grills, D. C.; Polyansky, D. E.; Meyer, G. J. Reductive Dynamic and Static Excited State Quenching of a Homoleptic Ruthenium Complex Bearing Aldehyde Groups, J. Phys. Chem. A. 2024, In Press. https://doi.org/10.1021/acs.jpca.4c01090
Long-range electrostatic effects from intramolecular Lewis acid binding influence the redox properties of cobalt–porphyrin complexes
Alvarez-Hernandez, J. L.; Zhang, X.; Cui, K.; Deziel, A. P.; Hammes-Schiffer, S.; Hazari, N.; Piekut, N.; Zhong, M. Long-range electrostatic effects from intramolecular Lewis acid binding influence the redox properties of cobalt–porphyrin complexes. Chem. Sci., 2024, 15, 6800-6815. https://doi.org/10.1039/D3SC06177A
Photoelectrochemical Proton-Coupled Electron Transfer of TiO₂ Thin Films on Silicon
Nedzbala, H. S.; Westbroek, D.; Margavio, H. R. M.; Yang, H.; Noh, H.; Magpantay, S. V.; Donley, C. L.; Kumbhar, A. S.; Parsons, G. N.; Mayer, J. M. Photoelectrochemical Proton-Coupled Electron Transfer of TiO2 Thin Films on Silicon. J. Am. Chem. Soc., 2024, 146 (15), 10559-10572. https://doi.org/10.1021/jacs.4c00014
Methyl Termination of p-Type Silicon Enables Selective Photoelectrochemical CO₂ Reduction by a Molecular Ruthenium Catalyst
Bein, G. P.; Stewart, M. A.; Assad, E. A.; Tereniak, S. J.; Sampaio, R. N.; Miller, A. J. M.; Dempsey, J. L. Methyl Termination of p-Type Silicon Enables Selective Photoelectrochemical CO₂ Reduction by a Molecular Ruthenium Catalyst. ACS Energy Lett., 2024, 9 (4), 1777-1785. https://doi.org/10.1021/acsenergylett.4c00122
Coordination of Copper within a Crystalline Carbon Nitride and its Catalytic Reduction of CO₂
Pauly, M.; Deegbey, M.; Keller, L.; McGuigan, S.; Dianat, G.; Wong, J. C.; Murphy, C. G. F.; Shang, B.; Wang, H.; Cahoon, J. F.; Sampaio, R.; Kanai, Y.; Parsons, G.; Jakubikova, E.; Maggard, P. A. Coordination of Copper within a Crystalline Carbon Nitride and its Catalytic Reduction of CO₂, Dalton Trans., 2024, 53, 6779-6790. https://doi.org/10.1039/D4DT00359D
Reduction of CO to Methanol with Recyclable Organic Hydrides
Müller, A. V.; Ahmad, S.; Sirlin, J. T.; Ertem, M. Z.; Polyansky, D. E.; Grills, D. C.; Meyer, G. J.; Sampaio, R. N.; Concepcion, J. J. Reduction of CO to Methanol with Recyclable Organic Hydrides. J. Am. Chem. Soc., 2024, 146 (15), 10524-10536. https://doi.org/10.1021/jacs.3c14605
Photoelectrochemical CO₂ Reduction to CO Enabled by a Molecular Catalyst Attached to High-Surface-Area Porous Silicon
Jia, X.; Stewart-Jones, E.; Alvarez-Hernandez, J. L.; Bein, G. P.; Dempsey, J. L.; Donley, C. L.; Hazari, N.; Houck, M. N.; Li, M.; Mayer, J. M.; Nedzbala, H. S.; Powers, R. Photoelectrochemical CO2 Reduction to CO Enabled by a Molecular Catalyst Attached to High Surface Area Porous Silicon. J. Am. Chem. Soc., 2024, 146 (12), 7998-8004. https://doi.org/10.1021/jacs.3c10837
Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics
Xu, J.; Carney, T. E.; Zhou, R.; Shepard, C.; Kanai, Y. Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics. J. Am. Chem. Soc., 2024, 146 (8), 5011-5029. https://doi.org/10.1021/jacs.3c08226
Tailoring Interfaces for Enhanced Methanol Production from Photoelectrochemical CO₂ Reduction
Shang, B.; Zhao, F.; Suo, S.; Gao, Y.; Sheehan, C.; Jeon, S.; Li, J.; Rooney, C. L.; Leitner, O.; Xiao, L.; Fan, H.; Elimelech, M.; Wang, L.; Meyer, G. J.; Stach, E. A.; Mallouk, T. E.; Lian, T.; Wang, H. Tailoring Interfaces for Enhanced Methanol Production from Photoelectrochemical CO₂ Reduction J. Am. Chem. Soc., 2024, 146 (3), 2267-2274 https://doi.org/10.1021/jacs.3c13540
Direct Evidence for a Sequential Electron Transfer–Proton Transfer Mechanism in the PCET Reduction of a Metal Hydroxide Catalyst
Kessinger, M. C.; Xu, J.; Cui, K.; Loague, Q.; Soudackov, A. V.; Hammes-Schiffer, S.; Meyer, G. J. Direct Evidence for a Sequential Electron Transfer–Proton Transfer Mechanism in the PCET Reduction of a Metal Hydroxide Catalyst, J. Am. Chem. Soc., 2024, 146 (3) 1742-1747. https://doi.org/10.1021/jacs.3c10742
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems
Xu, J.; Zhou, R.; Blum, V.; Li, T. E.; Hammes-Schiffer, S.; Kanai, Y. First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems. Phys. Rev. Lett. 2023, 131, 238002. https://doi.org/10.1103/PhysRevLett.131.238002
Selected as Editors’ Suggestion
Discovery of a Hybrid System for Photocatalytic CO₂ Reduction via Attachment of a Molecular Cobalt-Quaterpyridine Complex to a Crystalline Carbon Nitride
McGuigan, S.; Tereniak, S.; Donley, C.; Smith, A.; Jeon, S.; Zhao, F.; Sampaio, R.; Pauly, M.; Keller, L.; Collins, L.; Parsons, G.; Lian, T.; Stach, E.; Maggard, P. A. Discovery of a Hybrid System for Photocatalytic CO2 Reduction via Attachment of a Molecular Cobalt-Quaterpyridine Complex to a Crystalline Carbon Nitride. ACS Appl. Energy Materials. 2023, 6 (20), 10542-10553. https://doi.org/10.1021/acsaem.3c01670.