Bioinspired electrocatalysts for small molecule activation.
EMSL Project ID
39981
Abstract
The proposed EMSL research is in support of three DOE Basic Energy Sciences research programs that focus on the development of new classes of electrocatalysts for important energy storage and energy conversion reactions such as production of hydrogen, oxidation of hydrogen, reduction of oxygen, reduction of nitrogen, alcohol oxidation and carbon dioxide reduction. The research needs include high field NMR and EPR, low gamma NMR, CD, and masspectroscopies in order to fully characterize the molecular structure of catalytic intermediates and the molecular dynmanics that influence catalysis. The insight gained from the EMSL experiments will guide new, more effective catalyst design.
Project Details
Project type
Exploratory Research
Start Date
2010-11-09
End Date
2011-11-13
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Chen S, RJ Rousseau, S Raugei, M Dupuis, DL DuBois, and RM Bullock. 2011. "Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations." Organometallics 30(22):6108-6118. doi:10.1021/om200645x
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(18):4861-4865. doi:10.1021/jp111479z
Franz JA, MJ O'Hagan, MH Ho, TL Liu, ML Helm, S Lense, DL DuBois, WJ Shaw, AM Appel, S Raugei, and RM Bullock. 2013. "Conformational Dynamics and Proton Relay Positioning in Nickel Catalysts for Hydrogen Production and Oxidation." Organometallics 32(23):7034-7042. doi:10.1021/om400695w
O'Hagan MJ, 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(47):19409-19424. doi:10.1021/ja307413x
O'Hagan MJ, 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(36):14301-14312. doi:10.1021/ja201838x
Roberts JA, JA Franz, EF van der Eide, ED Walter, JL Petersen, DL DuBois, and RM Bullock. 2011. "Comproportionation of Cationic and Anionic Tungsten Complexes Having an N-Heterocyclic Carbene Ligand to Give the Isolable 17-Electron Tungsten Radical, CpW(CO)2(IMes)• ." Journal of the American Chemical Society 133(37):14593-14603. doi:10.1021/ja202754e
van der Eide EF, TL Liu, DM Camaioni, ED Walter, and RM Bullock. 2012. "Facile Thermal W-W Bond Homolysis in the N-Heterocyclic Carbene-Containing Tungsten Dimer [CpW(CO)2(IMe)]2." Organometallics 31(5):1775-1789. doi:10.1021/om201162g