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Electrons in Electrolyte
Published in Hualin Zhan, Graphene-Electrolyte Interfaces, 2020
Due to the presence of the solvation shell, electron transfer processes can happen differently. By adopting the terminology from coordination complex chemistry, the outer-sphere reaction is used to define the electron transfer processes where the solvation sphere is not negligible between the chemical species (such as an ion) and the electrode (Fig, 4.2b). In contrast, the inner-sphere reaction occurs when the chemical compound interacts strongly with the electrode (which are usually chemically specific), as demonstrated in Fig. 4.2c. Marcus theory describes the outer-sphere electron transfer processes as they can be treated in a more general way than the inner-sphere reactions.
Controlled Electrochemical Deposition for Materials Synthesis
Published in Mu Naushad, Saravanan Rajendran, Abdullah M. Al-Enizi, New Technologies for Electrochemical Applications, 2020
T. Sivaranjani, T. A. Revathy, A. Stephen
The Marcus theory explains the rates of electron transfer reactions—the rate at which an electron can move from one chemical species to another. Marcus received the Nobel Prize in Chemistry in 1992 for this theory.
Molecular engineering of the efficiency of new thieno[3,2-b]thiophene-based metal-free dyes owning different donor and π-linkers groups for use in the dye-sensitised solar cells: a quantum chemical study
Published in Molecular Physics, 2021
Hossein Roohi, Nafiseh Motamedifar
In addition to ΔGinject, reorganisation energy (λ) is one of the major parameters that determine the intramolecular charge transfer rate in DSSCs. Thus, reorganisation energy λtotal could affect the kinetics of electron injection at the dye/TiO2 interface and on the JSC. The smaller the reorganisation energy, the higher is the charge transfer rate [49,79]. The λtotal that contains the hole and electron reorganisation energies is inversely proportional to the JSC. A small value of total reorganisation energy favours efficient hole-charge separation causing in the inhibition of the recombination processes. The electron-transfer rate constant (kET) can be calculated using the Marcus theory [82]: Except for reorganisation energy, λtotal, all parameters on the right-hand side are constant.
Frequency dependence of microwave-assisted electron-transfer chemical reactions
Published in Molecular Physics, 2020
In this paper, it has been considered a modified Marcus theory for electron transfer chemical reactions in polar dispersive solvents exposed to the MW irradiation. A system of non-linear self-consistent partial differential equations has been formulated for MW field, heating, and liquid dynamics, and it is solved for the isothermal reactions with the calculation of Marcus formula modified using the frequency- and temperature-dependent Pekar’s factor. It has been shown that in the case of the smallness of the reaction free energy , the normalised reaction rate coefficient is very high even in ambient conditions, and the frequency bandwidth of high-intense chemical reaction driven non-thermally can reach several tenths of Gigahertz. The growth of leads to an essential decrease of this coefficient and reaction frequency bandwidth, but they can be increased by temperature growth. This research has shown on a non-straightforward kinetics of electron transfer reactions in dispersive polar solvents in microwaves that can be studied further by experiments and semi-classical and quantum-mechanical simulations in chemical reactors assisted by microwaves.
MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials
Published in Molecular Physics, 2018
Yingli Niu, Wenqiang Li, Qian Peng, Hua Geng, Yuanping Yi, Linjun Wang, Guangjun Nan, Dong Wang, Zhigang Shuai
In order to understand the intrinsic charge transport mechanism, great progress has been achieved to quantitatively analyse the charge mobility by computational chemistry [33]. The charge delocalisation in molecular crystal is dominated by the inter-molecular charge transfer integral V, while the intra-molecular reorganisation energy λ characterises the trap effect arising from the electron-vibration coupling. When λ ≫ V, the charge can be regarded as localised, as described by Marcus theory [40]. To better describe transport process within hopping mechanism, we developed a QNT model by considering quantum nature of nuclear motion [30].