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Center for Molecular Electrocatalysis - Energy Frontiers Research Center


Check out our publications on molecular electrocatalysts

2020 Publications

2019 Publications

2018 Publications

2017 Publications

2016 Publications

2015 Publications

2014 Publications

2013 Publications

2012 Publications

Carver, CT, BD Matson, and JM Mayer. 2012. "Electrocatalytic Oxygen Reduction by Iron Tetra-arylporphyrins Bearing Pendant Proton Relays." Journal of the American Chemical Society 134, 5444-5447. DOI: 10.1021/ja211987f

Fernandez, LE, S Horvath, S Hammes-Schiffer. 2012. "Theoretical Analysis of the Sequential Proton-Coupled Electron Transfer Mechanisms for H2 Oxidation and Production Pathways Catalyzed by Nickel Molecular Electrocatalysts." The Journal of Physical Chemistry C. 116, 3171-3180. DOI: 10.1021/jp210690q

Gladysz JA, ZT Ball, G Bertrand, SA Blum, VM Dong, R Dorta, FE Hahn, MG Humphrey, WD Jones, J Klosin, I Manners, TJ Marks, JM Mayer, B Rieger, JC Ritter, AP Sattelberger, JM Schomaker, and VWW Yam. 2012. "Organometallics Roundtable 2011."  Organometallics 31:1-18. DOI: 10.1021/om201234x

Horvath, S, LE Fernandez, AV Soudackov, and S Hammes-Schiffer. 2012. "Insights into Proton-Coupled Electron Transfer Mechanisms of Electrocatalytic H2 Oxidation and Production." Proceedings of the National Academy of Sciences USA 109, 15663-15668.  DOI: 10.1073/pnas.1118333109

Jain, A, GW Buchko, ML Reback, M O'Hagan, B Ginovska-Pangovska, JC Linehan, and WJ Shaw. 2012. "Active Hydrogenation Catalyst with a Structured, Peptide-Based Outer-Coordination Sphere." ACS Catalysis 2, 2114-2118. DOI: 10.1021/cs3004177

Jain, A, ML Reback, ML Lindstrom, CE Thogerson, ML Helm, AM Appel, and WJ Shaw. 2012. "Investigating the Role of the Outer-Coordination Sphere in [Ni(PPh2NPh-R2)2]2+ Hydrogenase Mimics." Inorganic Chemistry 51, 6592-6602. DOI: 10.1021/ic300149x

Lense, S, MH Ho, S Chen, A Jain, S Raugei, JC Linehan, JAS Roberts, AM Appel, and W Shaw. 2012. "Incorporating Amino Acid Esters into Catalysts for Hydrogen Oxidation: Steric and Electronic Effects and the Role of Water as a Base." Organometallics 31, 6719-6731. DOI: 10.1021/om300409y

Liu, T, S Chen, MJ O'Hagan, M Rakowski DuBois, RM Bullock, and DL DuBois. 2012. "Synthesis, Characterization, and Reactivity of Fe Complexes Containing Cyclic Diazadiphosphine Ligands: The Role of the Pendant Base in Heterolytic Cleavage of H2." Journal of the American Chemical Society 134, 6257-6272. DOI: 10.1021/ja211193j

Matson, BD, CT Carver, A Von Ruden, JY Yang, S Raugei, and JM Mayer. 2012. "Distant Protonated Pyridine Groups in Water-Soluble Iron Porphyrin Electrocatalysts Promote Selective Oxygen Reduction to Water." Chemical Communications 48, 11100-11102. DOI: 10.1039/C2CC35576K

O'Hagan M, MH Ho, JY Yang, AM Appel, M Rakowski DuBois, S Raugei, WJ Shaw, DL DuBois, and RM Bullock.  2012. "Proton Delivery and Removal in [Ni(PR2NR'2)2]2+ Hydrogen Production and Oxidation Catalysts" Journal of the American Chemical Society 134, 19409-19424. DOI: 10.1021/ja307413x

Pool, DH, MP Stewart, MJ O'Hagan, WJ Shaw, JAS Roberts, RM Bullock, and DL DuBois. 2012. "Acidic Ionic Liquid/Water Solution as Both Medium and Proton Source for Electrocatalytic H2 Evolution by [Ni(P2N2)2]2+ Complexes." Proceedings of the National Academy of Sciences USA 109, 15634-15639. DOI: 10.1073/pnas.1120208109

Raugei, S, S Chen, MH Ho, B Ginovska-Pangovska, RJ Rousseau, M Dupuis, DL DuBois, and RM Bullock. 2012. "The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes." Chemistry - A European Journal 18, 6493-6506. DOI: 10.1002/chem.201103346

Reback ML, B Ginovska-Pangovska, MH Ho, A Jain, TC Squire, S Raugei, JAS Roberts, and WJ Shaw. 2012. "The Role of a Dipeptide Outer-Coordination Sphere on H2-Production Catalysts: Influence on Catalytic Rates and Electron Transfer." Chemistry: A European Journal 19(6):1928-1941. DOI: 10.1002/chem.201202849

Smieja JM, EE Benson, B Kumar, KA Grice, CS Seu, AJM Miller, JM Mayer, and CP Kubiak. 2012. " Kinetic and Structural Studies, Origins of Selectivity, and Interfacial Charge Transfer in the Artificial Photosynthesis of CO" Proceedings of the National Academy of Sciences USA 109:15646-15650. DOIi: 10.1073/pnas.1119863109

Smith, SE, JY Yang, DL DuBois, and RM Bullock. 2012. "Reversible Electrocatalytic Production and Oxidation of Hydrogen at Low Overpotentials by a Functional Hydrogenase Mimic." Angewandte Chemie International Edition 51, 3152-3155. DOI: 10.1002/anie.201108461

Tronic, TA, W Kaminsky, MK Coggins and JM Mayer. 2012. "Synthesis, Protonation, and Reduction of Ruthenium-Peroxo Complexes with Pendent Nitrogen Bases." Inorganic Chemistry 51(20):10916-10928. DOI: 10.1021/ic3013987

Waidmann, CR, AJM Miller, CWA Ng, ML Scheuermann, TR Porter, TA Tronic, and JM Mayer. 2012. "Using Combinations of Oxidants and Bases as PCET Reactants: Thermochemical and Practical Considerations." Energy & Environmental Science 5, 7771-7780. DOI: 10.1039/C2EE03300C

Wiedner, ES, JY Yang, S Chen, S Raugei, WG Dougherty, WS Kassel, ML Helm, RM Bullock, M Rakowski DuBois, and DL DuBois. 2012. "Stabilization of Nickel Complexes with Ni0···H-N Bonding Interactions Using Sterically Demanding Cyclic Diphosphine Ligands." Organometallics. 31(1): 144-156. DOI: 10.1021/om200709z

Weiss, CJ, AN Groves, MT Mock, WG Dougherty, WS Kassel, ML Helm, DL DuBois, and RM Bullock. 2012. "Synthesis and Reactivity of Molybdenum and Tungsten Bis(Dinitrogen) Complexes Supported by Diphosphine Chelates Containing Pendant Amines." Dalton Transactions 41, 4517-4529. DOI: 10.1039/C2DT12224C

Wiese, S, UJ Kilgore, DL DuBois, and RM Bullock. 2012. "[Ni(PMe2NPh2)2](BF4)2 as an Electrocatalyst for H2 Production." ACS Catalysis 2012, 720-727. DOI: 10.1021/cs300019h

2011 Publications

Appel AM, DH Pool, M O'Hagan, WJ Shaw, JY Yang, M Rakowski DuBois, DL DuBois, and RM Bullock. 2011. "[Ni(PPh2NBn2)2(CH3CN)]2+ as an Electrocatalyst for H2 Production: Dependence on Acid Strength and Isomer Distribution." ACS Catalysis 1, 777-785. DOI: 10.1021/cs2000939

Auer B, LE Fernandez, and S Hammes-Schiffer. 2011. "Theoretical Analysis of Proton Relays in Electrochemical Proton-Coupled Electron Transfer." Journal of the American Chemical Society 133, 8282-8292. DOI:10.1021/ja201560v

Chen, S, R Rousseau, S Raugei, M Dupuis, DL DuBois, RM Bullock. 2011. "Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations." Organometallics 30, 6108-6118. DOI: 10.1021/om200645x

DuBois DL and RM Bullock. 2011. "Molecular Electrocatalysts for the Oxidation of Hydrogen and the Production of Hydrogen-The Role of Pendant Amines as Proton Relays." European Journal of Inorganic Chemistry 2011, 1017-1027. DOI:10.1002/ejic.201001081

Dupuis M, S Chen, S Raugei, DL DuBois, and RM Bullock. 2011. "Comment on "New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation." Journal of Physical Chemistry A. 115, 4861-4865. DOI:10.1021/jp111479z

Hammes-Schiffer S. 2011. "Current Theoretical Challenges in Proton-Coupled Electron Transfer: Electron-Proton Nonadiabaticity, Proton Relays, and Ultrafast Dynamics." The Journal of Physical Chemistry Letters 2, 1410-1416. DOI:10.1021/jz200277p

Helm ML; MP Stewart, RM Bullock, M Rakowski DuBois, and DL DuBois. 2011. "A Synthetic Nickel Electrocatalyst with a Turnover Frequency Above 100,000s-1 for H2 Production." Science. 333, 863-866. DOI:10.1126/science.1205864

Galan, BR, J Schoffel, JC Linehan, C Seu, AM Appel, JA Roberts, ML Helm, UJ Kilgore, JY Yang, DL DuBois, CP Kubiak. 2011. "Electrocatalytic Oxidation of Formate by [Ni(PR2NR'2)2(CH3CN)]2+ Complexes." Journal of the American Chemical Society. 133, 12767-12779. DOI: 10.1021/ja204489e

Kilgore UJ; MP Stewart, ML Helm, WG Dougherty, WS Kassel, M Rakowski DuBois, DL DuBois, and RM Morris. 2011. "Studies of a Series of [Ni(PR2NPh2)2(CH3CN)]2+ Complexes as Electrocatalysts for H2 Production: Substituent Variation at the Phosphorus Atom of the P2N2 Ligand." Inorganic Chemistry 50, 10908-10918. DOI:10.1021/ic201461a

Kilgore UJ, JAS Roberts, DH Pool, AM Appel, MP Stewart, M Rakowski DuBois, WG Dougherty, WS Kassel, RM Bullock, and DL DuBois. 2011. "Ni(PPh2NC6H4X2)2](BF4)2 Complexes as Electrocatalysts for H2 Production: Effect of Substituents, Acids, and Water on Catalytic Rates." Journal of the American Chemical Society. 133, 5861-5872.

Mock, MT, RG Potter, MJ O'Hagan, DM Camaioni, WG Dougherty, WS Kassel, DL DuBois. 2011. "Synthesis and Hydride Transfer Reactions of Cobalt and Nickel Hydride Complexes to BX3 Compounds." Inorganic Chemistry 50, 11914-11928. DOI: 10.1021/ic200857x

Mock MT, S Chen, R Rousseau, M O'Hagan, WG Dougherty, WS Kassel, DL DuBois, and RM Bullock. 2011. "A Rare Terminal Dinitrogen Complex of Chromium." Chemical Communications 47, 12212-12214. DOI:10.1039/C1CC15430C

O'Hagan M, WJ Shaw, S Raugei, S Chen, JY Yang, UJ Kilgore, DL DuBois, and RM Bullock. 2011. "Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen." Journal of the American Chemical Society 133, 14301-14312.

Small, YA, DL DuBois, E Fujita, JT Muckerman. 2011. "Proton management as a design principle for hydrogenase-inspired catalysts." Energy & Environmental Science 4, 3008-3020. DOI: 10.1039/C1EE01170G

Tronic TA; M Rakowski DuBois, W Kaminsky, MK Werner, MK Coggins, T Liu, and JM Mayer. 2011. "Directing Protons to the Dioxygen Ligand of a Ruthenium(II) Complex with Pendent Amines in the Second Coordination Sphere." Angewandte Chemie. International Edition 50, 10936-10939. DOI:10.1002/anie.201105266

Yang JY, RM Bullock, M Rakowski DuBois, and DL DuBois. 2011. "Fast and Efficient Molecular Electrocatalysts for H2 Production: Using Hydrogenase Enzymes as Guides." MRS Bulletin 36:39-47 DOI:10.1557/mrs.2010.8

2010 Publications

Chen S, S Raugei, R Rousseau, M Dupuis, and RM Bullock. 2010. "Homogeneous Ni Catalysts for H2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory o Post Hartree-Fock Correlated Wave-Function Theory." Journal of Physical Chemistry A 114, 12716-12724. DOI:10.1021/jp106800n

Warren JJ, TA Tronic, and JM Mayer. 2010. "Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications." Chemical Reviews 110, 6961-7001. DOI:10.1021/cr100085k

Wiedner ES, JY Yang, WG Dougherty, WS Kassel, RM Bullock, M Rakowski-DuBois, and DL DuBois. 2010. "Comparison of Cobalt and Nickel Complexes with Sterically Demanding Cyclic Diphosphine Ligands: Electrocatalytic H2 Production by [Co(PtBu2NPh2)(CH3CN)3](BF4)2." ACS Organometallics 29, 5390-5401. DOI:10.1021/om100395r

Yang JY, S Chen, WG Dougherty, WS Kassel, RM Bullock, DL DuBois, S Raugei, R Rousseau, M Dupuis, and M Rakowski DuBois. 2010. "Hydrogen Oxidation Catalysis by a Nickel Diphosphine Complex With Pendant Tert-Butyl Amines." Chemical Communications. 46, 8618-8620. DOI:10.1039/C0CC03246H.

Center for Molecular Electrocatalysis


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Our scientific mission is to establish the fundamental principles needed for efficient interconversion of electrical energy and chemical bonds through precise control of electron and proton transfers.


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