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

Analytical Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 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.

Language: Английский

The Emergence of Automation in Electrochemistry

Current Opinion in Electrochemistry, Journal Year: 2025, Volume and Issue: unknown, P. 101679 - 101679

Published: March 1, 2025

Language: Английский

Science acceleration and accessibility with self-driving labs

Nature Communications, Journal Year: 2025, Volume and Issue: 16(1)

Published: April 24, 2025

Language: Английский