Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen
Abstract
Oxidation of H2 (1 atm) is catalyzed by the manganese electrocatalysts [(P2N2)MnI(CO)(bppm)]+ and [(PNP)MnI(CO)(bppm)]+ (P2N2 = 1,5-dibenzyl-3,7-diphenyl-1,5-diaza-3,7-diphosphacyclooctane; PNP = (Ph2PCH2)2NMe); bppm = (PArF2)2CH2; ArF = 3,5-(CF3)2C6H3). In fluorobenzene solvent using 2,6-lutidine as the exogeneous base, the turnover frequency for [(P2N2)MnI(CO)(bppm)]+ is 3.5 s–1, with an estimated overpotential of 700 mV. For [(PNP)MnI(CO)(bppm)]+ in fluorobenzene solvent using N-methylpyrrolidine as the exogeneous base, the turnover frequency is 1.4 s–1, with an estimated overpotential of 880 mV. Density functional theory calculations suggest that the slow step in the catalytic cycle is proton transfer from the oxidized 17-electron manganese hydride [(P2N2)MnIIH(CO)(bppm)]+ to the pendant amine. The computed activation barrier for intramolecular proton transfer from the metal to the pendant amine is 20.4 kcal/mol for [(P2N2)MnIIH(CO)(bppm)]+ and 21.3 kcal/mol for [(PNP)MnIIH(CO)(bppm)]+. The high barrier appears to result from both the unfavorability of the metal to nitrogen proton transfer (thermodynamically uphill by 9 kcal/mol for [(P2N2)MnIIH(CO)(bppm)]+ due to a mismatch of 6.6 pKa units) and the relatively long manganese–nitrogen separation in the MnIIH complexes.
- Authors:
-
- United States; Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Molecular Electrocatalysis (CME)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1386230
- Grant/Contract Number:
- AC05-76RL01830
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Catalysis
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 11; Related Information: CME partners with Pacific Northwest National Laboratory (lead); University of Illinois, Urbana-Champaign; Pennsylvania State University; University of Washington; University of Wyoming; Journal ID: ISSN 2155-5435
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (homogeneous); catalysis (heterogeneous); solar (fuels); bio-inspired; energy storage (including batteries and capacitors); hydrogen and fuel cells; charge transport; materials and chemistry by design; synthesis (novel materials)
Citation Formats
Hulley, Elliott B., Kumar, Neeraj, Raugei, Simone, and Bullock, R. Morris. Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen. United States: N. p., 2015.
Web. doi:10.1021/acscatal.5b01751.
Hulley, Elliott B., Kumar, Neeraj, Raugei, Simone, & Bullock, R. Morris. Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen. United States. https://doi.org/10.1021/acscatal.5b01751
Hulley, Elliott B., Kumar, Neeraj, Raugei, Simone, and Bullock, R. Morris. Mon .
"Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen". United States. https://doi.org/10.1021/acscatal.5b01751. https://www.osti.gov/servlets/purl/1386230.
@article{osti_1386230,
title = {Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen},
author = {Hulley, Elliott B. and Kumar, Neeraj and Raugei, Simone and Bullock, R. Morris},
abstractNote = {Oxidation of H2 (1 atm) is catalyzed by the manganese electrocatalysts [(P2N2)MnI(CO)(bppm)]+ and [(PNP)MnI(CO)(bppm)]+ (P2N2 = 1,5-dibenzyl-3,7-diphenyl-1,5-diaza-3,7-diphosphacyclooctane; PNP = (Ph2PCH2)2NMe); bppm = (PArF2)2CH2; ArF = 3,5-(CF3)2C6H3). In fluorobenzene solvent using 2,6-lutidine as the exogeneous base, the turnover frequency for [(P2N2)MnI(CO)(bppm)]+ is 3.5 s–1, with an estimated overpotential of 700 mV. For [(PNP)MnI(CO)(bppm)]+ in fluorobenzene solvent using N-methylpyrrolidine as the exogeneous base, the turnover frequency is 1.4 s–1, with an estimated overpotential of 880 mV. Density functional theory calculations suggest that the slow step in the catalytic cycle is proton transfer from the oxidized 17-electron manganese hydride [(P2N2)MnIIH(CO)(bppm)]+ to the pendant amine. The computed activation barrier for intramolecular proton transfer from the metal to the pendant amine is 20.4 kcal/mol for [(P2N2)MnIIH(CO)(bppm)]+ and 21.3 kcal/mol for [(PNP)MnIIH(CO)(bppm)]+. The high barrier appears to result from both the unfavorability of the metal to nitrogen proton transfer (thermodynamically uphill by 9 kcal/mol for [(P2N2)MnIIH(CO)(bppm)]+ due to a mismatch of 6.6 pKa units) and the relatively long manganese–nitrogen separation in the MnIIH complexes.},
doi = {10.1021/acscatal.5b01751},
journal = {ACS Catalysis},
number = 11,
volume = 5,
place = {United States},
year = {Mon Oct 05 00:00:00 EDT 2015},
month = {Mon Oct 05 00:00:00 EDT 2015}
}
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