Machine learning-assisted optimization of multi-metal hydroxide electrocatalysts for overall water splitting

Green hydrogen produced via electrochemical water splitting is a suitable candidate to replace emission-intensive fuels. However, the successful widespread adoption of green hydrogen is contingent on the development of low-cost, earth-abundant catalysts. Herein, machine learning models built on expe...

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Bibliographic Details
Published in:Materials horizons 2023-10, Vol.1 (11), p.522-531
Main Authors: Lim, Carina Yi Jing, I Made, Riko, Khoo, Zi Hui Jonathan, Ng, Chee Koon, Bai, Yang, Wang, Jianbiao, Yang, Gaoliang, Handoko, Albertus D, Lim, Yee-Fun
Format: Article
Language:English
Subjects:
Catalysts
Chemical synthesis
Electrocatalysts
Green hydrogen
Hydrogen evolution reactions
Machine learning
Neural networks
Optimization
Water splitting
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Summary:Green hydrogen produced via electrochemical water splitting is a suitable candidate to replace emission-intensive fuels. However, the successful widespread adoption of green hydrogen is contingent on the development of low-cost, earth-abundant catalysts. Herein, machine learning models built on experimental data were used to optimize the precursor ratios of hydroxide-based electrocatalysts, with the objective of improving the product's electrocatalytic performance for overall water splitting. The Neural Network-based models were found to be the most effective in predicting and minimizing the overpotentials of the catalysts, reaching a minimum in two iterations. The relatively mild reaction conditions of the synthesis procedure, coupled with its scalability demonstrated herein, renders the optimized catalyst relevant for industrial implementation in the future. The optimized catalyst, characterized to be a molybdate-intercalated CoFe LDH, demonstrated overpotentials of 266 and 272 mV at 10 mA cm −2 for oxygen and hydrogen evolution reactions respectively in alkaline electrolyte, alongside unwavering stability for overall water splitting over 50 h. Overall, our results reflect the efficacy and advantages of machine learning strategies to alleviate the time and labour-intensive nature of experimental optimizations, which can greatly accelerate electrocatalysts research. Development of electrocatalysts may be aided by machine learning integration into experimental workflows.
ISSN:2051-6347
2051-6355
DOI:10.1039/d3mh00788j