Machine Learning Accelerated Catalyst Design for Advanced Oxidation Processes:Efficient and Streamlined Development

doi:10.1007/s40242-025-5117-6

Abstract

Abstract: Advanced oxidation processes (AOPs) hold great potential in the degradation of pollutants and purification of water quality, but traditional AOPs face challenges, such as high costs, low efficiency, and environmental risks. Machine learning (ML), as a powerful tool, can facilitate the optimization and development of AOPs catalysts. This paper first introduces the development history and advantages of AOPs, then analyzes the dilemmas faced by traditional AOPs, and elaborates on how machine learning can address these issues through means, such as data mining, analysis of descriptor importance, and prediction of catalyst performance. Finally, the paper outlooks on future research directions of machine learning in the field of AOPs, including enhancing data quality, improving model algorithms, designing intelligent systems, and gaining a deeper understanding of mechanisms.

Key words: Advanced oxidation, Machine learning, Data mining, Catalyst design, Performance prediction

WANG Zhaohui, LI Xin, SONG Wang, WANG Chuqiao, WANG Zihuan, PENG Xiaoming. Machine Learning Accelerated Catalyst Design for Advanced Oxidation Processes:Efficient and Streamlined Development[J]. Chemical Research in Chinese Universities, 2025, 41(4): 704-715.

References

[1] Morin-Crini N., Lichtfouse E., Fourmentin M., Ribeiro A. R. L., Noutsopoulos C., Mapelli F., FenyvesiÉ., Vieira M. G. A., Picos-Corrales L. A., Moreno-Piraján J. C., Giraldo L., Sohajda T., Huq M. M., Soltan J., Torri G., Magureanu M., Bradu C., Crini G., Environmental Chemistry Letters, 2022, 20, 1333.
[2] Lei J., Ma Q., Ding X., Pang Y., Liu Q., Wu J., Zhang H., Zhang T., Environmental Chemistry Letters, 2024, 22, 2913.
[3] Yang W., Schmidt C., Wu S., Zhao Z., Li R., Wang Z., Wang H., Hua P., Krebs P., Zhang J., Water Research, 2025, 280, 123449.
[4] Münzel T., Hahad O., Lelieveld J., Aschner M., Nieuwenhuijsen M. J., Landrigan P. J., Daiber A., Nature Reviews Cardiology, 2024, 22, 71.
[5] Dai H., Li N., Ye J., Zhao J., He X., Duan X., Yan B., Chen G., Wang S., Chemical Engineering Journal, 2023, 472, 144861.
[6] Dai M., Niu Q., Wu S., Lin Y., Biswas J. K., Yang C., Environmental Chemistry Letters, 2024, 22, 3059.
[7] Li F., Liu K., Bao Y., Li Y., Zhao Z., Wang P., Zhan S., Water Research, 2024, 254, 121373.
[8] Xu J., Zhang Z., Yang J., Ma Y., Han T., Quan G., Zhang X., Lei J., Liu N., Chemical Engineering Journal, 2025, 512, 162355.
[9] Zhou Y., Chen C., Guo K., Wu Z., Wang L., Hua Z., Fang J., Water Research, 2020, 185, 116231.
[10] Tian K., Hu L., Li L., Zheng Q., Xin Y., Zhang G., Chinese Chemical Letters, 2022, 33, 4461.
[11] Sun M., Dougherty A. W., Huang B., Li Y., Yan C., Advanced Energy Materials, 2020, 10, 1903949.
[12] Huang N., Gao K., Yang W., Pang H., Yang G., Wu J., Zhang S., Chen C., Long L., Bioresource Technology, 2022, 361, 127710.
[13] Chen D., Shang C., Liu Z. P., NPJ Comput. Mater., 2023, 9, 2.
[14] Sun Y., Zhao Z., Tong H., Sun B., Liu Y., Ren N., You S., Environ. Sci. Technol., 2023, 57, 17990.
[15] Wang R., Zhang S., Chen H., He Z., Cao G., Wang K., Li F., Ren N., Xing D., Ho S.H., Environ. Sci. Technol., 2023, 57, 4050.
[16] Cheng Z., Chen Q., Liu Z., Liu J., Liu Y., Liu S., Gao X., Tan Y., Shen Z., Environ. Sci. Technol. Lett., 2021, 8, 645.
[17] Wang R., Chen H., He Z., Zhang S., Wang K., Ren N., Ho S. H., Environ. Sci. Technol., 2024, 58, 16867.
[18] Li J., Qin W., Zhu B., Ruan T., Hua Z., Du H., Dong S., Fang J., Water Research, 2024, 256, 121564.
[19] Xiao Z., Yang B., Feng X., Sheng K., Shi H., Jiang C., Jin P., Tao Y., Guo W., Van der Bruggen B., Li Q., Ren N., Water Research, 2025, 281, 123572.
[20] Huang B., Wu Z., Zhou H., Li J., Zhou C., Xiong Z., Pan Z., Yao G., Lai B., Journal of Hazardous Materials, 2021, 412, 125253.
[21] Fedorov K., Sun X., Boczkaj G., Chemical Engineering Journal, 2021, 417, 128081.
[22] Zhang X., Guo Y., Pan Y., Yang X., Environmental Science and Ecotechnology, 2020, 3, 100051.
[23] Chang J., Yu B., Peng X., Zhang P., Xu X., Water Research, 2025, 272, 122960.
[24] Ganiyu S. O., Sable S., Gamal El-Din M., Chemical Engineering Journal, 2022, 429, 132492.
[25] Ushani U., Lu X., Wang J., Zhang Z., Dai J., Tan Y., Wang S., Li W., Niu C., Cai T., Wang N., Zhen G., Chemical Engineering Journal, 2020, 402, 126232.
[26] Liu Y., Wang L., Dong Y., Peng W., Fu Y., Li Q., Fan Q., Wang Y., Wang Z., Chemical Engineering Journal, 2021, 416, 129143.
[27] Fedorov K., Sun X., Boczkaj G., Chemical Engineering Journal, 2021, 417, 128081.
[28] Li J., Liu Q., Gou G., Kang S., Tan X., Tan B., Li L., Li N., Liu C., Lai B., Separation and Purification Technology, 2022, 286, 120471.
[29] Xu H., Jiang N., Wang D., Wang L., Song Y., Chen Z., Ma J., Zhang T., Applied Catalysis B:Environmental, 2020, 263, 118350.
[30] Wang Z., Liu B., Ji C., Tang L., Huang B., Feng L., Feng Y., Journal of Hazardous Materials, 2023, 448, 130905.
[31] Wang Y., Zhou G., Xu Y., Cheng Y., Song M., Jin J., Liu X., Lu Z., Chem. Res. Chinese Universities, 2025, 41, 741.
[32] Zhou G., Liu X., Xu Y., Feng S., Lu Z., Liu Z., Angew. Chem. Int. Ed., 2024, 63, e202411794.
[33] Xu Y., Ren Y., Liu X., Li H., Lu Z., Acta Physico-Chimica Sinica, 2024, 40, 2403032.
[34] Kishimoto N., Katayama Y., Kato M., Otsu H., Chemical Engineering Journal, 2018, 334, 2363.
[35] Xiang Y., Fang J., Shang C., Water Research, 2016, 90, 301.
[36] Nong Y. J., Zhang Y. L., Hübner U., Wang W. L., Wu Q. Y., Huang N., Drewes J. E., Hu H. Y., Journal of Hazardous Materials, 2023, 446, 130660.
[37] Chang J., Dai H., Duan X., Sun Z., Hu F., Qian J., Peng X., Applied Catalysis B: Environmental, 2022, 310, 121326.
[38] Chen H., Lin T., Zhang S., Xu H., Tao H., Chen W., Chemical Engineering Journal, 2021, 417, 127896.
[39] Li L., Han Q., Wang L., Liu B., Wang K., Wang Z., Chemical Engineering Journal, 2022, 440, 135866.
[40] Yuan X., Xie R., Zhang Q., Sun L., Long X., Xia D., Separation and Purification Technology, 2019, 211, 823.
[41] Oluoch, B., Mandizvo T., Musazura W., Badza T., Otieno B., Ojwach S. O., Odindo A. O., Journal of Hazardous Materials, 2025, 488, 137494.
[42] Guo Y., Li Y., Wang Z., Water Research, 2023, 234, 119810.
[43] Yang S. Q., Cui Y. H., Li J. Y., Lv X. D., Liu Z. Q., Chemosphere, 2020, 261, 127658.
[44] Lian T., Wang Y., Wu B., Yang F., Tarakina N. V., Antonietti M., Journal of Hazardous Materials, 2023, 442, 130070.
[45] Abe K., Kurniawan A., Nomura T., Akiyama T., Journal of Energy Chemistry, 2018, 27, 1489.
[46] Li R., Zhao J., Liu B., Wang D., Advanced Materials, 2024, 36, 2308653.
[47] Foscato M., Jensen V. R., ACS Catal., 2020, 10, 2354.
[48] Cao X., Huang J., Du K., Tian Y., Hu Z., Luo Z., Wang J., Guo Y., Environ. Sci. Technol., 2024, 58, 8372.
[49] Dai Y., Zhao X., Ji H., Zhang D., Zhang P., Xue K., Misal S., Zhu H., Qi Z., Chemical Engineering Journal, 2021, 410, 128186.
[50] Liyew C. M., Melese H. A., J. Big. Data, 2021, 8, 153.
[51] Ma J., Zhang S., Liu X., Wang J., Bioresource Technology, 2023, 389, 129820.
[52] Hassam M., Shamsi J. A., Khan A., Al-Harrasi A., Uddin R., Computers in Biology and Medicine, 2022, 145, 105453.
[53] Li Y., Xue Z., Li S., Sun X., Hao D., Bioresource Technology, 2023, 385, 129444.
[54] Wang L., Yang T., Xu X., Zhang G., Liu Y., Ju A., Zhou G., Feng B., Che G., Zhao Z., Journal of Alloys and Compounds, 2023, 969, 172370.
[55] Chauhan P. S., Singh K., Choudhary A., Brighu U., Singh S. K., Bhattacharya S., NPJ Clean Water, 2024, 7, 15.
[56] Ge C., Gao Y., Miao X., Yao B., Wang H., IEEE Trans. Knowl. Data Eng., 2022, 34, 2048.
[57] Ariyaluran Habeeb R. A., Nasaruddin F., Gani A., Targio Hashem I. A., Ahmed E., Imran M., International Journal of Information Management, 2019, 45, 289.
[58] Khan S. I., Hoque A. S. M. L., J. Big. Data, 2020, 7, 37.
[59] Song S., Sun Y., Zhang A., Chen L., Wang J., IEEE Trans. Knowl. Data Eng., 2020, 32, 275.
[60] Zhang K., Zhou F., Wu L., Xie N., He Z., Information Fusion, 2024, 102, 102038.
[61] Kim Y. S., Kim M. K., Fu N., Liu J., Wang J., Srebric J., Sustainable Cities and Society, 2025, 118, 105570.
[62] Xu D., Peng H., Tang Y., Guo H., Information Fusion, 2024, 106, 102292.
[63] Han H., Li M., Qiao J., Yang Q., Peng Y., IEEE Trans. Knowl. Data Eng., 2023, 35, 12649.
[64] Sun Y., Shen L., Sun H., Ding L., Tao D., IEEE Transactions on Pattern Analysis and Machine Intelligence, 2023, 45, 14453.
[65] Ćalasan M., Abdel Aleem S. H. E., Zobaa A. F., Energy Conversion and Management, 2020, 210, 112716.
[66] Frías-Paredes, L., Mallor F., Gastón-Romeo M., León T., Energy Conversion and Management, 2018, 162, 176.
[67] https://shap.readthedocs.io/en/latest/index.html accessed on 2025-05-26
[68] Wang R., He Z., Chen H., Wang K., Zhang S., Ren N., Ho S. H., ACS EST Eng., 2024, 4, 1738.
[69] Wu Y., Wang Z., Yu G., Zhao Y., Chen, C. Xie Y., Cao H., Environ. Sci. Technol., 2025, 59, 1264.
[70] Jiang S., Zhou Y., Xu W., Xia Q., Yi M., Cheng X., Chemical Engineering Journal, 2024, 486, 150297.
[71] Zhang G., Cheng Y., Zhang G., Chen Z., Jiang J., Chen H., Liu Z., Chen Y., Dong X., Wang Z., Xie P., ACS EST Eng., 2025, https://doi.org/10.1021/acsestengg.5c00133.
[72] Sun Y., Zhao Z., Tong H., Sun B., Liu Y., Ren N., You S., Environ. Sci. Technol., 2023, 57, 17990.
[73] Li Z., Zhou J., Huang W., Qin J., Li A. J., Yin R., Zhu M., Applied Catalysis B:Environment and Energy, 2025, 372, 125322.
[74] Xiao Z., Yang B., Feng X., Liao Z., Shi H., Jiang W., Wang C., Ren N., Environ. Sci. Technol., 2023, 57, 3951.