Revealing the mechanism of manganese doping in sulphoaluminate cement clinker

•The doping behavior of manganese ions in sulphoaluminate cement (SAC) clinker was studied in this work.•Manganese ions prefer to enter into the mineral C4AF while hardly into C4A3S̅ and C2S.•Mn ions-doping mechanism can be attributed to the similar electron contributions between host and guest ions.•This work provides an efficient way of preparing of SAC clinker with Mn-bearing solid wastes. The production of cement clinker from solid waste generated by industrial development is a valid way to reduce the exploitation of natural resources and protect the environment. This paper reports the doping behavior of manganese (Mn) ions in sulphoaluminate cement (SAC) clinker. Results from energy dispersive spectrometer (EDS), X-ray diffraction (XRD), and density functional theory (DFT) simulations indicate that Mn ions enter C4AF by replacing Fe ions, and rarely incorporate into the other two minerals, C4A3S‾ and C2S. Further analysis of the partial density of states (PDOS) and electron density difference (EDD) indicates that the Mn doping mechanism can be ascribed to the comparable electronic contributions of the host and guest ions. These insights into the doping behavior of Mn ions will provide meaningful information to guide the utilization of Mn-containing solid waste as an alternative raw material for the synthesis of SAC clinker. [Display omitted]