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Heavy metal pollutants generated from municipal solid waste (MSW) incineration are mainly concentrated in the fly ash, among which lead species have received considerable attention due to their high content and biotoxicity. CaO is an active component in fly ash to adsorb heavy metal species. In this study, based on density functional theory (DFT) calculations, the migration and transformation mechanisms of lead species over the CaO (10 surface were investigated by calculating the adsorption configurations, energies, and electronic stru