Machine Learning Models for Inverse Design of the Electrochemical Oxidation Process for Water Purification

In this study, a machine learning (ML) framework is developed toward target-oriented inverse design of the electrochemical oxidation (EO) process for water purification. The XGBoost model exhibited the best performances for prediction of reaction rate (k) based on training the data set relevant to pollutant characteristics and reaction conditions, indicated by R_ext² of 0.84 and RMSE_ext of 0.79. Based on 315 data points collected from the literature, the current density, pollutant concentration, and gap energy (E_gap) were identified to be the most impactful parameters available for the inverse design of the EO process. In particular, adding reaction conditions as model input features allowed provision of more available information and an increase in the sample size of the data set to improve the model accuracy. The feature importance analysis was performed for revealing the data pattern and feature interpretation by using Shapley additive explanations (SHAP). The ML-based inverse design for the EO process was generalized to a random case for tailoring the optimum conditions with phenol and 2,4-dichlorophenol (2,4-DCP) serving as model pollutants. The resulting predicted k values were close to the experimental k values by experimental verification, accounting for the relative error lower than 5%. This study provides a paradigm shift from conventional trial-and-error mode to data-driven mode for advancing research and development of the EO process by a time-saving, labor-effective, and environmentally friendly target-oriented strategy, which makes electrochemical water purification more efficient, more economic, and more sustainable in the context of global carbon peaking and carbon neutrality.