Use of Artificial Intelligence in Electrode Reaction Mechanism Studies: Predicting Voltammograms and Analyzing the Dissociative CE Reaction at a Hemispherical Electrode,Analytical Chemistry

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Use of Artificial Intelligence in Electrode Reaction Mechanism Studies: Predicting Voltammograms and Analyzing the Dissociative CE Reaction at a Hemispherical Electrode
Analytical Chemistry ( IF 6.7 ) Pub Date : 2021-09-23 , DOI: 10.1021/acs.analchem.1c03154
Haotian Chen ₁ , Enno Kätelhön ₂ , Haonan Le ₁ , Richard G Compton ₁

Affiliation

Artificial intelligence (AI) is used to learn the key voltammetric characteristics of the dissociative CE mechanism via training from multiple simulations using bespoke code. This allows first for the prediction of voltammograms without the need for further simulations, given knowledge of the relevant experimental parameters (rate and equilibrium constants, electrode geometry, and diffusion coefficients). Second, it is applied to analyze noisy experimental voltammetry to characterize the mechanistic type and to successfully extract the key kinetic and thermodynamic parameters.

中文翻译：

人工智能在电极反应机理研究中的应用：预测伏安图并分析半球形电极处的解离 CE 反应

人工智能 (AI) 用于通过使用定制代码的多次模拟训练来学习分离 CE 机制的关键伏安特性。考虑到相关实验参数（速率和平衡常数、电极几何形状和扩散系数）的知识，这首先允许在不需要进一步模拟的情况下预测伏安图。其次，它用于分析嘈杂的实验伏安法以表征机械类型并成功提取关键的动力学和热力学参数。

更新日期：2021-10-06

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