Identifying key factors of peroxymonosulfate activation on single-atom M–N–C catalysts: a combined density functional theory and machine learning study
Yun Sun, Jiachun Cao, Qianyu Li, Didi Li, Zhimin Ao
Abstract
Through a combination of density functional theory and machine learning, the intrinsic factors underlying the activation of peroxymonosulfate on a range of single-atom catalysts were revealed.
Topics & Concepts
Density functional theoryCatalysisAtom (system on chip)ChemistryRange (aeronautics)Computational chemistryMaterials scienceComputer scienceOrganic chemistryComposite materialEmbedded systemAdvanced oxidation water treatmentMetal Extraction and BioleachingWater Quality Monitoring and Analysis