Quantum-chemical calculation of the gas-phase decomposition of H2O2 and CH3OOCH3

Turovskii, A. A.; Kucher, R; Turovskii, N. A.; Лобанов, В. В.

doi:10.1007/bf00525169

Cited by 2 publications

(2 citation statements)

References 11 publications

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“…The rate determining step ( rds ) of the ORR on Pt has also been widely debated. Numerous studies support the first electron (or proton-coupled electron) transfer to the O 2 molecule as the rds . ,− However, it was also suggested that the rds can be the rupture of the O–O bond via various dual-site mechanisms, , initial adsorption of O 2 on the surface of the electrocatalyst, or desorption of O or OH from the surface . Wang et al suggested that the ORR on Pt is desorption-limited in the potential interval of OH adsorption, and electron-transfer limited in the potential interval where Pt is free from OH ads .…”

Section: Introductionmentioning

confidence: 99%

Using Ordered Carbon Nanomaterials for Shedding Light on the Mechanism of the Cathodic Oxygen Reduction Reaction

et al. 2011

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Insufficient understanding of the mechanism of the cathodic oxygen reduction reaction puts constraints on the improvement of the efficiency of polymer electrolyte fuel cells (PEMFCs). We apply ordered catalytic layers based on vertically aligned carbon nanofilaments and combine experimental rotating ring-disk studies with mathematical modeling for shedding light on the mechanism of the oxygen reduction reaction on Pt nanoparticles. Based on the experimental and simulation evidence we propose a dual path ORR mechanism which comprises a "direct 4e(-)" and a "series 2e(-) + 2e(-)" pathway and explains switching between the two. For the first time we show that below 0.8 V the "direct" path may be discarded and the ORR predominantly occurs via H(2)O(2) mediated pathway, while in the potential interval between ca. 0.8 V and the onset of the ORR the "direct" path is dominating.

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Section: Introductionmentioning

confidence: 99%

Using Ordered Carbon Nanomaterials for Shedding Light on the Mechanism of the Cathodic Oxygen Reduction Reaction

et al. 2011

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“…We propose that the distance between nearest-neighbor platinum atoms on the surface of a supported catalyst is not ideal for dual site adsorption of 09 or "HO " and that the introduction of [oreign 2 atoms which reduce the platinum nearestneighbor spacing would result in higher oxygen reduction activity. Following the work of Turovskii (15), one may be able to determine from quantum chemical calculations the critical 0-0 bond interatomic distance and hence the optimum Pt-Pt separation for bond rupture.…”

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confidence: 99%

Importance of Interatomic Spacing in Catalytic Reduction of Oxygen in Phosphoric Acid

Jalan

Taylor

1983

J. Electrochem. Soc.

373

251

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_~TRQpUCTIONGeneral trends between geometricalelectronic properties and electrocatalyst activity have been the subject of many papers and review articles (1-4). In fact, much of the interest may be traced to the "volcano relationship" between the logarithm of the reaction rate and the free energy of adsorption,/kG~d ~, derived from electrochemical ~rInciples for the hydrogen evolution reaction (5,6). Assuming that/kS d remains constant, many workers hav~ ~bserved the "volcano type" behavior between the logarithm of the reaction rate and various quantities which may be rationalized to be proportional to/kH ~ . This assumption should . s * Electrochemacal Society Active Member.

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Quantum-chemical calculation of the gas-phase decomposition of H2O2 and CH3OOCH3

Cited by 2 publications

References 11 publications

Using Ordered Carbon Nanomaterials for Shedding Light on the Mechanism of the Cathodic Oxygen Reduction Reaction

Using Ordered Carbon Nanomaterials for Shedding Light on the Mechanism of the Cathodic Oxygen Reduction Reaction

Importance of Interatomic Spacing in Catalytic Reduction of Oxygen in Phosphoric Acid

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