About: Mechanistic model of the oxygen reduction catalyzed by a metal-free porphyrin in one- and two-phase liquid systems

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About: Mechanistic model of the oxygen reduction catalyzed by a metal-free porphyrin in one- and two-phase liquid systems Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Mechanistic model is presented, which allows simulating the experimentally observed catalytic effect of the 5,10,15,20-meso-tetraphenylporphyrin (H2TPP), as well as the effects of H+, tetrakis(pentafluorophenyl)borate anion (TB) and water concentrations on the catalytic rate of the oxygen reduction reaction (ORR) with ferrocene (Fc) in 1,2-dichloroethane (DCE). Model calculations are based on the assumption that the electron transfer between the complex {(H4TPP2+)(TB)O2} and Fc is the rate determining step (r.d.s.) in both the catalytic and electrocatalytic cycle. The model calculations are performed using the reported acid dissociation constants for mono- and diprotonated H2TPP forms, and the equilibrium constants of the extraction of the ligands L = O2, water, or TB from the porphyrin complex {(H4TPP2+)(TB)L} calculated by the DFT methods. The rate constant of r.d.s. evaluated from the initial rates is compared with that obtained by a numeric fit of the experimental Fc+ transients. Model predictions are relevant to electrocatalysis of ORR by protonated H2TPP at the polarized water\|DCE interface. Mechanistic model is presented, which allows simulating the experimentally observed catalytic effect of the 5,10,15,20-meso-tetraphenylporphyrin (H2TPP), as well as the effects of H+, tetrakis(pentafluorophenyl)borate anion (TB) and water concentrations on the catalytic rate of the oxygen reduction reaction (ORR) with ferrocene (Fc) in 1,2-dichloroethane (DCE). Model calculations are based on the assumption that the electron transfer between the complex {(H4TPP2+)(TB)O2} and Fc is the rate determining step (r.d.s.) in both the catalytic and electrocatalytic cycle. The model calculations are performed using the reported acid dissociation constants for mono- and diprotonated H2TPP forms, and the equilibrium constants of the extraction of the ligands L = O2, water, or TB from the porphyrin complex {(H4TPP2+)(TB)L} calculated by the DFT methods. The rate constant of r.d.s. evaluated from the initial rates is compared with that obtained by a numeric fit of the experimental Fc+ transients. Model predictions are relevant to electrocatalysis of ORR by protonated H2TPP at the polarized water\|DCE interface. (en)
Title	Mechanistic model of the oxygen reduction catalyzed by a metal-free porphyrin in one- and two-phase liquid systems Mechanistic model of the oxygen reduction catalyzed by a metal-free porphyrin in one- and two-phase liquid systems (en)
skos:prefLabel	Mechanistic model of the oxygen reduction catalyzed by a metal-free porphyrin in one- and two-phase liquid systems Mechanistic model of the oxygen reduction catalyzed by a metal-free porphyrin in one- and two-phase liquid systems (en)
skos:notation	RIV/61388955:_____/13:00398341!RIV14-GA0-61388955
http://linked.open...avai/predkladatel	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP208/11/0697)
http://linked.open...iv/cisloPeriodika	NOV 2013
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Samec, Zdeněk Langmaier, Jan Záliš, Stanislav Trojánek, Antonín
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	87049
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/13:00398341
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	oxygen reduction; metal-free porphyrin; catalysis (en)
http://linked.open.../riv/klicoveSlovo	oxygen reduction catalysis metal-free porphyrin
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[2FAC4AD3C5C2]
http://linked.open...i/riv/nazevZdroje	Electrochimica acta
http://linked.open...in/vavai/riv/obor	CG
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Catalysis of the oxygen reduction by metal-free porphyrins at the electrochemically polarized liquid-liquid interfaces
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	110
http://linked.open...iv/tvurceVysledku	Langmaier, Jan Záliš, Stanislav Samec, Zdeněk Trojánek, Antonín
http://linked.open...ain/vavai/riv/wos	000329530300103
issn	0013-4686
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.electacta.2012.12.100

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