The ability of BC3 to remove Cs from nuclear wastewater

Abstract Density functional theory (DFT) was used to conduct a systematic analysis of the adsorption characteristics of Cs on three two‐dimensional materials: graphene, C 3 N, and BC 3 . The adsorption energies of Cs were calculated, and the electronic structure of the system was analyzed. The dependence of adsorption energies on temperatures was taken into account, and the first‐principles‐derived adsorption energies were used to calculate the influence of temperature on the adsorption rate. It was discovered that BC 3 is more stable than the other two materials, has good adsorption characteristics, and has performance that is not significantly degraded at high temperatures. The adsorption performances of other radionuclides I and Ag (which also have radionuclides) on BC 3 , were also calculated to compare with that of Cs. The results show that the adsorption capacity of Cs on BC 3 is much greater than that of the two lighter elements. Based on this study, BC 3 is a good candidate for removing Cs from nuclear wastewater.