Mechanism, thermochemistry, and kinetics of the reversible reactions: C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅

Abstract

High-level coupled cluster theory, in conjunction with Active Thermochemical Tables (ATcT) and E,J-resolved master equation calculations were used in a study of the title reactions, which play an important role...

An overview of the unstable and irreversible lithium metal anode-related issues in nonaqueous Li–O2/air batteries

“…These diffusion in electrolytes is strongly related to ionic transport via the solvent's viscosity. 77 Generally, the diffusion of O 2 in a solvent can be calculated by the Stokes-Einstein equation, and the relationship between ionic conductivity and viscosity of the electrolyte can be described via the Walden plot. Obviously, the low-viscosity solvent is always benecial for ionic conductivity and O 2 diffusion, yet it also delivers a low boiling point.…”

“…The solubility of O 2 in electrolytes is affected by the size/type of anion and concentration of electrolytes. 77,78 The solubility of LiO 2 in the electrolyte of different solvents can enable decisive formation routes of LiO 2 on the cathode side, 80,81 and it also changed in the electrolyte with different concentrations. 82,83 There are still some problems that are not well understood.…”

Refining the thermochemical properties of CF, SiF, and their cations by combining photoelectron spectroscopy, quantum chemical calculations, and the Active Thermochemical Tables approach

“…1.124), 39 which contains nearly 2800 chemical species, has been developed within the context of several studies, such as the report on thermophysical and thermochemical properties of CH 2 and CH 3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions, 90 the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomisation energies of small molecules within 10–15 cm −1 , 91 as well as the study of the reversible reaction C 2 H 3 + H 2 ⇄ C 2 H 4 + H ⇄ C 2 H 5 . 92…”

“…1.124), 39 which contains nearly 2800 chemical species, has been developed within the context of several studies, such as the report on thermophysical and thermochemical properties of CH 2 and CH 3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions, 90 the development and benchmarking of a stateof-the-art computational approach that aims to reproduce total atomisation energies of small molecules within 10-15 cm À1 , 91 as well as the study of the reversible reaction C 2 H 3 + H 2 $ C 2 H 4 + H $ C 2 H 5 . 92 Since then, the underlying ATcT TN has been successively expanded to fulfil the needs of subsequent studies, such as those involving enthalpies of formation of key bromo-and iodomethanes, ethenes and ethynes, 93 the ring-opening dynamics of cyclopropyl and cyclopropylium (ATcT TN versions 1.128 and 1.130), 94 the bond dissociation energy and the adiabatic ionisation energy of CH (ATcT TN ver. 1.140), 62 the role of methanediol in the atmosphere (ATcT ver.…”