Retrospective and Prospective Views of Electrochemical Electron Transfer Processes: Theory and Computations

Nazmutdinov, Renat R.; Ulstrup, Jens

doi:10.1002/9781119605652.ch2

Cited by 9 publications

(16 citation statements)

References 223 publications

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“…States per energy interval at each energy level available for electrons occupation density of states, DOS, and Fermi levels are viewed using Gauss Sum 2.2.5 program. Intense green colored DOS reflects many states available for electrons occupation and intense electron density [15] (Fig. 8).…”

Section: Resultsmentioning

confidence: 99%

Formulation of promising antibacterial, anticancer, biocompatible and bioactive biomaterial as therapeutic drug delivery system for biologically active compound loaded on clay polymer

et al. 2022

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The synthesized heterocyclic compound: 5-[4-bromobenzylidene amino)-1, 3, 4-thiadiazole-2-thiol abbreviated as BATT possessed good antibacterial activity for various Gram-negative and Gram-positive bacteria. In addition to potent antitumor activity to breast cancer, for the first time, the novelty of this study is facile low-cost formulation of safe antitumor drug delivery system (DDS) for breast cancer from such simple heterocyclic compound. Heterocyclic compound is efficiently and spontaneously incorporated into MMT clay polymer matrix forming novel therapeutic nanocomposite DDS for breast cancer. BATT successfully intercalates MMT clay polymer matrix. Electron donation ability of nanocomposites is confirmed by cyclic voltammetry in terms of small peak-to-peak redox potential $$\Delta E_{{{\text{peak}}}}$$ Δ E peak . Adsorption of BATT on clay is carried out by batch adsorption method. Better adsorption strength at low pH 2 decreased with increasing pH. Adsorption data are analyzed by multiple mathematical models. MMT clay is an efficient carrier polymer heterogonous adsorbent for BATT at optimum conditions: contact time 2.0 h, pH 2 and initial concentration up to 1200 ppm. Adsorption rate constant, k2 equals 14.6 $$\times$$ × 10–3 and qe 19 mg g−1 (R2 0.999). pH of zero charge of MMT at pH 3 reflected adsorption mechanism of MMT. At pH 2, BATT is loaded on MMT by physi- and chemisorption. At pH 4, BATT is loaded on MMT by chemisorption.

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Section: Resultsmentioning

confidence: 99%

Formulation of promising antibacterial, anticancer, biocompatible and bioactive biomaterial as therapeutic drug delivery system for biologically active compound loaded on clay polymer

et al. 2022

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“…show for example significantly higher single-molecule conductivity compared to what is expected from the macroscopic electrochemical rate constant [3,17,26]. Solvent "freezing", resonance effects in transitions between superexchange and "hopping", and strong, adiabatic contact between target molecule and enclosing electrodes are possible clues [37,38]. The latter would be represented by large values of the parameter n (n >> 1), also recast as the broadening factor of Anderson-Newns theory, D [17,37].…”

Section: Electrochemical In Situ/operando Stm and Afmmentioning

confidence: 99%

“…The latter would be represented by large values of the parameter n (n >> 1), also recast as the broadening factor of Anderson-Newns theory, D [17,37]. n is determined by the electronic coupling between the target redox molecule and the enclosing electrodes [17,21,38]. Notably therefore, the electronic coupling factor appears explicitly in the in situ STM tunneling current form, also in the adiabatic limit of strong electronic coupling.…”

Section: Electrochemical In Situ/operando Stm and Afmmentioning

confidence: 99%

Electrochemistry of complex molecular and biomolecular scale entities

Engelbrekt

Glukhov

et al. 2021

Current Opinion in Electrochemistry

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“…To help solve these problems, quantum-mechanical modeling can be used both to identify molecular properties and to rationalize kinetic differences. 20 − 22 Recent studies by Martínez-González et al 23 , 24 have combined experiments with calculations to study the reduction reactions of a handful of organic molecules on the glassy carbon electrodes in different circumstances.…”

Section: Introductionmentioning

confidence: 99%

“…Second, though, the basic principles of ET reactions are clear, we are not fully aware of the underlying processes at the microscopic level due to their high complexity. To help solve these problems, quantum-mechanical modeling can be used both to identify molecular properties and to rationalize kinetic differences. − Recent studies by Martínez-González et al , have combined experiments with calculations to study the reduction reactions of a handful of organic molecules on the glassy carbon electrodes in different circumstances.…”

Section: Introductionmentioning

confidence: 99%

Understanding Electron Transfer Reactions Using Constrained Density Functional Theory: Complications Due to Surface Interactions

2023

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The kinetic rates of electrochemical reactions depend on electrodes and molecules in question. In a flow battery, where the electrolyte molecules are charged and discharged on the electrodes, the efficiency of the electron transfer is of crucial importance for the performance of the device. The purpose of this work is to present a systematic atomic-level computational protocol for studying electron transfer between electrolyte and electrode. The computations are done by using constrained density functional theory (CDFT) to ensure that the electron is either on the electrode or in the electrolyte. The ab initio molecular dynamics (AIMD) is used to simulate the movement of the atoms. We use the Marcus theory to predict electron transfer rates and the combined CDFT-AIMD approach to compute the parameters for the Marcus theory where it is needed. We model the electrode with a single layer of graphene and methylviologen, 4,4′-dimethyldiquat, desalted basic red 5, 2-hydroxy-1,4-naphthaquinone, and 1,1-di(2-ethanol)-4,4-bipyridinium were selected for the electrolyte molecules. All of these molecules undergo consecutive electrochemical reactions with one electron being transferred at each stage. Because of significant electrode–molecule interactions, it is not possible to evaluate outer-sphere ET. This theoretical study contributes toward the development of a realistic-level prediction of electron transfer kinetics suitable for energy storage applications.

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Retrospective and Prospective Views of Electrochemical Electron Transfer Processes: Theory and Computations

Cited by 9 publications

References 223 publications

Formulation of promising antibacterial, anticancer, biocompatible and bioactive biomaterial as therapeutic drug delivery system for biologically active compound loaded on clay polymer

Formulation of promising antibacterial, anticancer, biocompatible and bioactive biomaterial as therapeutic drug delivery system for biologically active compound loaded on clay polymer

Electrochemistry of complex molecular and biomolecular scale entities

Understanding Electron Transfer Reactions Using Constrained Density Functional Theory: Complications Due to Surface Interactions

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