Tunable ferroelectric diatomic catalysis on In2Se3 monolayers for NO reduction

Abstract

Single-atom catalysts (SACs) suffer from aggregation instability due to their high specific surface energy. To overcome this limitation, we systematically investigated the adsorption stability of small transition metal clusters (1–4 atoms) and identified ferroelectric In₂Se₃ monolayers as an optimal substrate for stabilizing diatomic configurations (DACs, including Ir, Rh, and Ru). Crucially, ferroelectric polarization switching enables active control of the catalytic activity for nitric oxide (NO) reduction, effectively modulating the free energy change (ΔG) of the rate-determining step. Among the stable DACs, the 2Ru/In₂Se₃ system with downward polarization achieves an exceptionally low ΔG of 0.54 eV, demonstrating highly efficient and controllable catalysis for NO reduction.