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Updated: Jul 9, 2025

A Protocol for Electrochemical Evaluations and State of Charge Diagnostics of a Symmetric Organic Redox Flow Battery
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A Protocol for Electrochemical Evaluations and State of Charge Diagnostics of a Symmetric Organic Redox Flow Battery

Published on: February 13, 2017

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密度函数理论和机器学习用于电化学方程预测:对类分子的应用,适用于氧化还原流电池

Arsalan Hashemi1, Reza Khakpour1, Amir Mahdian1

  • 1Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University 02150 Espoo Finland arsalan.hashemi@aalto.fi.

Digital discovery
|November 28, 2023
PubMed
概括

机器学习模型准确地预测了子分子中的质子电子转移反应. 这通过有效预测氧化还原潜力和酸度常数,加速了用于储能的新材料的发现.

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相关概念视频

Electrolysis03:00

Electrolysis

In a galvanic cell, the electrical work is done by a redox system on its surroundings as electrons produced by the spontaneous redox reactions are transferred through an external circuit. Alternatively, an external circuit does work on a redox system by imposing a voltage sufficient to drive an otherwise nonspontaneous reaction in a process known as electrolysis. For instance, recharging a battery involves the use of an external power source to drive the spontaneous (discharge) cell reaction in...
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Ladder Diagrams: Redox Equilibria01:30

Ladder Diagrams: Redox Equilibria

Ladder diagrams are useful tools for understanding redox equilibrium reactions, especially the effects of concentration changes on the electrochemical potential of the reaction. The vertical axis in the redox ladder diagrams represents the electrochemical potential, E. The area of predominance is demarcated using the Nernst equation.
Consider the Fe3+/Fe2+ half-reaction, which has a standard-state potential of +0.771 V. At potentials more positive than +0.771 V, Fe3+ predominates, whereas Fe2+...
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Electrochemistry: Overview01:04

Electrochemistry: Overview

Electrochemistry is the branch of chemistry that studies the relationship between electrical quantities and chemical reactions, particularly oxidation and reduction. Oxidation is the loss of electrons from a substance, whereas reduction refers to the gain of electrons. A substance with a strong electron affinity is called an oxidizing agent (oxidant), and a reducing agent (reductant) is a species that donates electrons. Oxidation and reduction processes are pivotal to electrochemical reactions,...
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Balancing Redox Equations02:58

Balancing Redox Equations

Electrochemistry is the science involved in the interconversion of electrical and chemical reactions. Such reactions are called reduction-oxidation, or redox reactions. These important reactions are defined by changes in oxidation states for one or more reactant elements and include a subset of reactions involving the transfer of electrons between reactant species. Electrochemistry as a field has evolved to yield sufficient insights on the fundamental principles of redox chemistry and multiple...
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The Nernst Equation02:59

The Nernst Equation

Nonstandard Reaction Conditions
The interconnection between standard cell potentials and various thermodynamic parameters such as the standard free energy change ΔG° and equilibrium constant K has been previously explored. For example, a redox reaction involving zinc(II) and tin(II) ions at 1 M concentration with Eºcell = +0.291 V and ΔG° = −56.2 kJ is spontaneous.
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Standard Electrode Potentials03:02

Standard Electrode Potentials

On comparing the reactivity of silver and lead, it is observed that the two ionic species, Ag+ (aq) and Pb2+ (aq), show a difference in their redox reactivity towards copper: the silver ion undergoes spontaneous reduction, while the lead ion does not. This relative redox activity can be easily quantified in electrochemical cells by a property called cell potential. This property is commonly known as cell voltage in electrochemistry, and it is a measure of the energy which accompanies the charge...
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