Topic
Elementary reaction
About: Elementary reaction is a research topic. Over the lifetime, 2972 publications have been published within this topic receiving 76110 citations.
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TL;DR: Ab initio methods are used to model oxygen exchange in a representative cathode material to better understand the active molecular mechanism toward optimized design and predict that dramatically enhanced oxygen exchange performance could potentially be obtained by suppressing the (La,Sr)O termination and stabilizing highly active CoO2 termination.
Abstract: Reducing the working temperature of solid oxide fuel cells is critical to their increased commercialization but is inhibited by the slow oxygen exchange kinetics at the cathode, which limits the overall rate of the oxygen reduction reaction. We use ab initio methods to develop a quantitative elementary reaction model of oxygen exchange in a representative cathode material, La0.5Sr0.5CoO3−δ, and predict that under operating conditions the rate-limiting step for oxygen incorporation from O2 gas on the stable, (001)-SrO surface is lateral (surface) diffusion of O-adatoms and oxygen surface vacancies. We predict that a high vacancy concentration on the metastable CoO2 termination enables a vacancy-assisted O2 dissociation that is 102–103 times faster than the rate limiting step on the Sr-rich (La,Sr)O termination. This result implies that dramatically enhanced oxygen exchange performance could potentially be obtained by suppressing the (La,Sr)O termination and stabilizing highly active CoO2 termination. The performance of solid oxide fuel cells relies on oxygen exchange kinetics, which can limit oxygen reduction at the cathode. Here the authors use ab initio methods to model oxygen exchange in a representative cathode material to better understand the active molecular mechanism toward optimized design.
59 citations
TL;DR: In this paper, the formation of an adduct between a dihydrogen and a d0 species of the general type (C5R5)2Zr(R′)2 (R,R′ H or CH3) is suggested to involve a process analogous to that in CO adduct formation, and is studied by an extended Huckel molecular orbital analysis.
59 citations
Book•
31 Mar 1989
TL;DR: The Generation of Free Radicals as mentioned in this paper is an account of the generation of free radicals in the world and the history of the free radical movement in the sciences and in the environment.
Abstract: Introduction. Generation of Free Radicals. Elementary Reactions of Free Radicals. Reactivity of Free Radicals. Nonchain Radical Reaction. Nonbranched Chain Reactions. Branched Chain Reactions. Oscillating Reactions. Chemical Lasers. Free Radicals and Biochemistry. Radicals in the Cosmos and in the Atmosphere. Index. c. 304 pp., 7x10, due January 1989, ISBN 0-8493-5387-4. Illustrated by:
59 citations
TL;DR: A 71-step reaction-kinetic model for the formation of polychlorinated dibenzo-p-dioxins (PCDDs) from the oxidation of 2,4,6-trichlorophenol in the presence of hexane is developed in this paper.
58 citations
TL;DR: In this paper, the asymptotic structure of premixed hydrogen-air flames is analyzed using a reduced two-step mechanism, involving the reactants H[sub 2] and O [sub 2], the product H[ sub 2]O and the intermediate species H. This reduced mechanism was deduced from a starting mechanism containing 13 elementary reactions involving 7 species.
58 citations