Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen

Hulley, Elliott; Kumar, Neeraj; Raugei, Simone; Bullock, R. Morris

doi:10.1021/acscatal.5b01751

Title: Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen

Journal Article · Mon Oct 05 00:00:00 EDT 2015 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.5b01751· OSTI ID:1229949

Hulley, Elliott; Kumar, Neeraj; Raugei, Simone; Bullock, R. Morris

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, and 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 590 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 700 mV. Density functional theory calculations suggest that the slow step in the catalytic cycle is proton transfer from the oxidized 17-electron manganese hydride, e.g., [(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 in [(P2N2)MnIIH(CO)(bppm)]+ and 21.3 kcal/mol in [(PNP)MnI(CO)(bppm)]. The high barrier appears to result from both the unfavorability of metal-to-nitrogen proton transfer (thermodynamically uphill by 6.6 pKa units, 9 kcal/mol), as well as the relatively long manganese-nitrogen separation in the MnIIH complexes.

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Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1229949

Report Number(s):: PNNL-SA-112291; KC0307010

Journal Information:: ACS Catalysis, Vol. 5, Issue 11; ISSN 2155-5435

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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