Machine learning-assisted catalyst synthesis and hydrogen production via catalytic hydrolysis of sodium borohydride

As a clean and renewable energy source, hydrogen plays a crucial role in achieving sustainable energy goals. However, the high cost of hydrogen production remains a major challenge. Therefore, research into hydrogen production technology is of significant importance. Sodium borohydride (NaBH₄), due to its potential to generate hydrogen through hydrolysis, is widely recognized as an efficient hydrogen storage material. In this study, the Co–P–B/ZIF-67 catalyst was successfully prepared using a chemical reduction method, and for the first time, machine learning technology was applied to predict and optimize the NaBH₄ hydrolysis hydrogen production process. The findings reveal that the hydrogen production yield of Co–P–B/ZIF-67 is 8.86 times that of traditional Co–P–B and 0.065 times that of ZIF-67, demonstrating a notable catalytic advantage.Additionally, parameters such as catalyst dosage and reactant concentration were found to significantly impact the time required to reach saturated hydrogen production. Through machine learning optimization, it was discovered that increasing the Na⁺ concentration can substantially enhance hydrogen production. However, ZIF-67 may occupy some of the active sites of Co–P–B, thereby weakening the catalytic efficiency to some extent. Among the models tested, the random forest algorithm performed the best, with an R² value ranging from 0.956 to 0.995, and the number of outliers was reduced from 9 to 0 after optimization, greatly improving the prediction accuracy and stability. Furthermore, machine learning was employed to analyze the mechanism by which different reaction conditions influence hydrogen production, providing new theoretical foundations and technical support for catalyst design and optimization.This interdisciplinary approach not only showcases the immense potential of machine learning in predicting complex chemical reactions but also offers new insights for practical applications in hydrogen energy production.