Manipulation and Simulation on the Luminescence Performance of Ag3+ Cluster in Heteroatom Ga‐FAU Zeolite

ABSTRACT The manipulation of silver nanoclusters' luminescence performance in heteroatom zeolite was rarely reported. In this research, the heteroatom Ga‐FAU zeolites were synthesized together with the Al FAU zeolite, based on which a series of Ag nanoclusters loaded Al FAUAg and mGa FAUAg zeolites were prepared. The spectroscopy characterization indicated that emission intensity of silver nanoclusters is greatly enhanced in Ga‐containing zeolites compared to that in Al FAUAg, and meanwhile, the excitation and emission peak showed redshift and blueshift, respectively, with the introduction and increasing proportion of Ga atoms in mGa FAUAg. The TD‐DFT method was carried out on the [Ag 3 Ga x D6r] + (x = 0, 1, 2, 3, 4, 5) clusters to study the effect of framework Ga on the luminescence properties of Ag 3 + in the D6r cavity of FAU zeolite, which suggested that the S 1 → S 0 transition of Ag 3 + is responsible for the radiative visible emission. Moreover, the low‐energy shift for S 3 → S 0 transition and high‐energy shift for S 1 → S 0 transition were observed with increasing x value in [Ag 3 Ga x D6r] + clusters, which is in accordance with the experimental observation. This research provided an alternative method for the manipulation of silver nanoclusters' luminescence performance by using heteroatom zeolite, which contributed to the design of solid phosphors with desirable emission.