Topic
Elementary reaction
About: Elementary reaction is a research topic. Over the lifetime, 2972 publications have been published within this topic receiving 76110 citations.
Papers published on a yearly basis
Papers
More filters
••
TL;DR: In this article, the authors measured the tunnel current in Ta-TaOx-Au tunnel junctions when the Au top electrode is exposed to an atomic hydrogen beam and observed a current of 1 nA cm −2 during a hydrogen exposure with a flux of 0.1 ML s −1.
34 citations
••
TL;DR: In this article, high-resolution spectra of reaction intermediates are used for real-time distribution over quantum states of molecules taking part in reactions, which can deviate considerably from the Boltzmann distribution.
Abstract: Reaction dynamics is one of the principal subjects of chemistry. The traditional way of studying this problem relies on inspection of changes in concentration of reactants and products as the reaction proceeds; the result of chemical analysis is employed to infer the details of intermediate processes. Chemical reactions are obviously not as simple as explained merely by means of classical methods of chemical analysis. Many workers have closely examined the individual steps of gas phase reaction processes, i.e. elementary reactions. Such efforts have resulted in the detection of quite a large number of short-lived molecules as reaction intermediates. Identification of these species is a sort of prerequisite for understanding the reaction mechanism. Because most reaction intermediates involve un paired electrons, they have attracted a lot of attention in many fields of molecular science. Increasing development of spectroscopic tools has enabled workers to characterize many of them. The high-resolution spectra of reaction intermediates are extremely valuable in examining, in real time, distributions over quantum states of molecules taking part in reac tions, which can deviate considerably from the Boltzmann distribution. High resolution molecular spectroscopy and kinetic studies have thus collaborated closely to bring about recent remarkable progress in the study of reaction dynamics. Electronic spectroscopy in the visible and ultraviolet regions, combined with flash photolysis, has been most widely employed in the study of transient molecules as reaction intermediates (1). The development of the dye laser has accelerated this trend, because this light source has made laser-induced fluorescence (UF) easy to apply. This method provides us
34 citations
••
TL;DR: The mechanism of the hydrogen evolution reaction (HER) on an Au electrode in 0.5-2 × 10 −5 M NaOH and KOH solutions was investigated by observing the Tafel relationship, differential pseudo-capacitance and time constant of the electron transfer reaction as mentioned in this paper.
34 citations
••
TL;DR: KiNetX as mentioned in this paper is a meta-algorithm for the kinetic analysis of complex chemical reaction networks derived from semiaccurate but efficient electronic structure calculations, which is designed to accelerate the automated exploration of such networks and cope with model-inherent errors in electronic structures calculations on elementary reaction steps.
Abstract: We introduce KiNetX, a fully automated meta-algorithm for the kinetic analysis of complex chemical reaction networks derived from semiaccurate but efficient electronic structure calculations. It is designed to (i) accelerate the automated exploration of such networks and (ii) cope with model-inherent errors in electronic structure calculations on elementary reaction steps. We developed and implemented KiNetX to possess three features. First, KiNetX evaluates the kinetic relevance of every species in a (yet incomplete) reaction network to confine the search for new elementary reaction steps only to those species that are considered possibly relevant. Second, KiNetX identifies and eliminates all kinetically irrelevant species and elementary reactions to reduce a complex network graph to a comprehensible mechanism. Third, KiNetX estimates the sensitivity of species concentrations toward changes in individual rate constants (derived from relative free energies), which allows us to systematically select the mo...
34 citations
••
TL;DR: In this paper, the first detailed kinetic model of the low-temperature oxidation of tetrahydrofuran has been developed from ab initio calculations at the CBS-QB3 level of theory.
34 citations