“…In this work, based on the experimentally available 2D ferroelectrics, the In 2 Se 3 monolayer with out-of-plane polarization is chosen as the potential substrate for single-atom catalysis. For practical applications, the point defect, which comes from the material production process, is ineluctable for 2D materials , and often plays a positive role in anchoring metal atoms and improving catalytic performance. , Recently, the surface In or Se vacancies have been introduced in the In 2 Se 3 nanoflakes by neutron irradiation and 60 Co γ-rays, respectively. , Here, we theoretically investigate the potential of various single transition metal atoms (TM = Fe, Co, Ni, Cu, Zn, Mo, Ru, Rh, Pd, Ag, Ir, Pt, Au) on the defective In 2 Se 3 monolayer with Se vacancy as the ferroelectric SACs toward CO oxidation. The calculated results screened out seven catalysts with singly dispersed TM atoms anchored on the 2D defective In 2 Se 3 monolayer.…”