Optimizing hydrogen evolution prediction: A unified approach using random forests, lightGBM, and Bagging Regressor ensemble model

Abstract

Hydrogen, as a clean and versatile energy carrier, plays a pivotal role in addressing global energy challenges and transitioning towards sustainable energy systems. This study explores the convergence of machine learning (ML) for photocatalytic hydrogen evolution from sucrose solution using perovskite-type catalysts, namely LaFeO3 (LFO) and graphene-supported LaFeO3 (GLFO). This study pioneers the practical application of ML techniques, including Random Forests, LightGBM, and Bagging Regressor, to predict hydrogen yields in the presence of these photocatalysts. LFO and GLFO underwent a thorough characterization study to validate their successful preparation. Noteworthy, the highest hydrogen yield from the sucrose model solution was achieved using GLFO as 3.52 mmol/gcat. The optimum reaction conditions were experimentally found to be pH = 5.25, 0.15 g/L of catalyst amount, and 7.5 mM of HPC (hydrogen peroxide concentration). A pivotal contribution of this research lies in the practical application of ML models, culminating in the development of an ensemble model. This collaborative approach not only achieved an overall R2 of 0.92 but also demonstrated exceptional precision, as reflected in remarkably low error metrics. The mean squared logarithmic error (MSLE) was 0.0032, and the mean absolute error (MAE) was 0.049, underscoring the effectiveness of integrating diverse ML algorithms. This study advances both the understanding of photocatalytic hydrogen evolution and the practical implementation of ML in predicting intricate chemical reactions.