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• W2071157519 abstract "Various catalytic reactions in proton exchange membrane (PEM) fuel cells are discussed, and the effects of different steps, parallel pathways, and side reactions are analyzed for the oxygen reduction reaction (ORR) mechanism. A suitable mechanism table is formulated for the prominent pathway of ORR. The kinetics of the proposed nonelectrochemical reactions on platinum surfaces are then studied using the B3LYP density functional theory (DFT) with the Wadt and Hay relativistic ECPs and basis sets augmented with a 4f function on Pt. The reactions considered are O2(ads) ↔ O(ads) + O(ads) (1), O2H(ads) ↔ O(ads) + OH(ads) (2), H2O(ads) ↔ H(ads) + OH(ads) (3), OH(ads) + OH(ads) ↔ O(ads) + H2O(ads) (4), and OH(ads) + O(ads) ↔ O(ads) + OH(ads) (5). Calibration calculations are carried out for reaction 1 on a single Pt atom using the CASSCF/MRCI method with a cc-pVDZ/relativistic ECP basis set for Pt and the aug-cc-pVDZ basis set for O. Comparison with B3LYP DFT calculations shows that the latter method overestimates binding energies by more than a factor of 2, but the barrier heights with respect to reactants are accurate. This result is consistent with calculations for the outer minimum for molecular oxygen on Pt(111), where the computed binding energy is about a factor of 2 larger than what is found from experiments. We find that, while a Pt2 cluster gives qualitatively correct results, the results are strongly influenced by cluster size effects, and inclusion of nearest neighbor atoms in at least the top and second layers is necessary for accurate energetics. The rates computed within the conventional transition state theory plus a Wigner estimate for tunneling using barriers obtained from the largest clusters show that the second, fourth, and fifth reactions are most important on the surface of catalytic Pt particles. Solvation effects were investigated using a model consisting of cyclic (H2O)n structures and were found to be small." @default.
• W2071157519 created "2016-06-24" @default.
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• W2071157519 date "2008-05-15" @default.
• W2071157519 modified "2023-09-23" @default.
• W2071157519 title "Mechanism of Molecular Oxygen Reduction at the Cathode of a PEM Fuel Cell: Non-Electrochemical Reactions on Catalytic Pt Particles" @default.
• W2071157519 cites W1525591538 @default.
• W2071157519 cites W1540511541 @default.
• W2071157519 cites W1968976013 @default.
• W2071157519 cites W1969275969 @default.
• W2071157519 cites W1973187103 @default.
• W2071157519 cites W1974079392 @default.
• W2071157519 cites W1978087609 @default.
• W2071157519 cites W1979077020 @default.
• W2071157519 cites W1987641247 @default.
• W2071157519 cites W1989091605 @default.
• W2071157519 cites W1991588548 @default.
• W2071157519 cites W1993077801 @default.
• W2071157519 cites W1994886691 @default.
• W2071157519 cites W1995152244 @default.
• W2071157519 cites W1998120740 @default.
• W2071157519 cites W2001486034 @default.
• W2071157519 cites W2007194554 @default.
• W2071157519 cites W2009163408 @default.
• W2071157519 cites W2010576058 @default.
• W2071157519 cites W2015708268 @default.
• W2071157519 cites W2015918457 @default.
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• W2071157519 cites W2020169470 @default.
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• W2071157519 cites W2026972057 @default.
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• W2071157519 cites W2032436962 @default.
• W2071157519 cites W2033442257 @default.
• W2071157519 cites W2035401070 @default.
• W2071157519 cites W2035986398 @default.
• W2071157519 cites W2038922877 @default.
• W2071157519 cites W2040654649 @default.
• W2071157519 cites W2041054155 @default.
• W2071157519 cites W2043526187 @default.
• W2071157519 cites W2043758522 @default.
• W2071157519 cites W2044490585 @default.
• W2071157519 cites W2045549415 @default.
• W2071157519 cites W2048781725 @default.
• W2071157519 cites W2051862582 @default.
• W2071157519 cites W2056941759 @default.
• W2071157519 cites W2060919351 @default.
• W2071157519 cites W2067415689 @default.
• W2071157519 cites W2067732692 @default.
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• W2071157519 cites W2084595332 @default.
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• W2071157519 cites W2106664196 @default.
• W2071157519 cites W2142857872 @default.
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• W2071157519 cites W2148284063 @default.
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• W2071157519 doi "https://doi.org/10.1021/jp7114127" @default.
• W2071157519 hasPublicationYear "2008" @default.
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