Density functional theory (DFT) was used to conduct a systematic analysis of the adsorption characteristics of Cs on three two-dimensional materials: graphene, C3N, and BC3. 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 BC3 is more stable than the other two materials, has good adsorption characteristics, and ha...
