Modelling enzyme electrodes – What do we learn and how is it useful? DOI Creative Commons
Philip N. Bartlett, Merajuddin Khan

Bioelectrochemistry, Год журнала: 2025, Номер 165, С. 108941 - 108941

Опубликована: Фев. 22, 2025

There has been an enormous increase in the computational power readily available since first numerical treatments of electrochemical problems early 1960s. This development accompanied by powerful, widely available, commercial software modelling tools. Despite this, approximate analytical remain extremely useful coupled diffusion/reaction electrochemistry because insights they provide into different possible behaviours system. In this paper we discuss amperometric enzyme electrodes, taking as our exemplar redox hydrogel-based electrodes which is immobilized a active polymer wires to electrode. system measured current related many experimental variables including substrate concentration and diffusion coefficient, reaction rate constants, film properties thickness. The interplay these factors described role Case diagrams understanding type discussed.

Язык: Английский

Closed-Loop Navigation of a Kinetic Zone Diagram for Redox-Mediated Electrocatalysis Using Bayesian Optimization, a Digital Twin, and Automated Electrochemistry DOI
Michael A. Pence,

Gavin Hazen,

Joaquín Rodríguez‐López

и другие.

Analytical Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Март 7, 2025

Molecular electrocatalysis campaigns often require tuning multiple experimental parameters to obtain kinetically insightful electrochemical measurements, a prohibitively time-consuming task when performing comprehensive studies across catalysts and substrates. In this work, we present an autonomous workflow that combines Bayesian optimization automated electrochemistry perform fully unsupervised cyclic voltammetry (CV) of molecular electrocatalysis. We developed CV descriptors leveraged the conceptual framework EC' (where denotes step followed by catalytic chemical step) kinetic zone diagram enable efficient optimization. The descriptor's effect on performance was evaluated using digital twin our platform, quantifying accuracy obtained values against known ground truth. demonstrated platform experimentally TEMPO-catalyzed ethanol isopropanol electro-oxidation, demonstrating rapid identification conditions in 10 or less iterations through closed-loop workflow. Overall, work highlights application platforms accelerate mechanistic beyond.

Язык: Английский

Процитировано

1
Modelling enzyme electrodes – What do we learn and how is it useful? DOI Creative Commons
Philip N. Bartlett, Merajuddin Khan

Bioelectrochemistry, Год журнала: 2025, Номер 165, С. 108941 - 108941

Опубликована: Фев. 22, 2025

There has been an enormous increase in the computational power readily available since first numerical treatments of electrochemical problems early 1960s. This development accompanied by powerful, widely available, commercial software modelling tools. Despite this, approximate analytical remain extremely useful coupled diffusion/reaction electrochemistry because insights they provide into different possible behaviours system. In this paper we discuss amperometric enzyme electrodes, taking as our exemplar redox hydrogel-based electrodes which is immobilized a active polymer wires to electrode. system measured current related many experimental variables including substrate concentration and diffusion coefficient, reaction rate constants, film properties thickness. The interplay these factors described role Case diagrams understanding type discussed.

Язык: Английский

Процитировано

0