Exploring the impact of operating parameters and catalyst design on propane catalytic oxidation: a machine learning perspective.

Journal: Physical chemistry chemical physics : PCCP
Published Date: Jan 21, 2026

Abstract

Propane is a common pollutant in the petroleum industry. In this study, machine learning coupled with SHAP (SHapley Additive exPlanations) was employed to predict the removal rate and interpret the resulting model. After collecting experimental data for low-temperature catalytic oxidation of propane using Mn-based catalysts, four machine learning algorithms and hyper-parameter optimizations were tested, yielding an accurate model that achieved a training R2 of 0.999 and a test R2 of 0.99. SHAP analysis showed that the ratio of surface adsorbed oxygen to lattice oxygen (Oads/Olat) is the primary internal factor affecting the performance of the catalyst (except for experimental conditions such as operating temperature), and this ratio has a typical volcanic relationship with the propane degradation rate. Pearson's correlation further showed a significant negative correlation between Oads/Olat and hydrothermal synthesis temperature (PCC = -0.38). Based on feature importance and data analysis, a series of Mn catalysts were prepared by adjusting the hydrothermal temperature, and the optimum catalyst prepared at 160 °C has a propane T90 of 260 °C.

Authors

  • Yuekun Jing
    College of Chemistry and Chemical Engineering, China University of Petroleum (East China), Shandong 266580, China. [email protected].
  • Jingang Zhao
    College of Chemistry and Chemical Engineering, China University of Petroleum (East China), Shandong 266580, China. [email protected].
  • Yixuan Song
    Key Laboratory of High Efficiency and Clean Mechanical Manufacture (Ministry of Education), School of Mechanical Engineering, Shandong University, Jinan 250061, China; National Demonstration Center for Experimental Mechanical Engineering Education, Shandong University, Jinan 250061, China.
  • Xiao Liu
  • Fang Liu
    The First Clinical Medical College of Gannan Medical University, Ganzhou 341000, Jiangxi Province, China.
  • Taoyang Zou
    College of Chemistry and Chemical Engineering, China University of Petroleum (East China), Shandong 266580, China. [email protected].

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