Stabilizing Copper Oxide Nanoclusters via Silanol Nests in Silicalite-1 for Oxygen-Lean Propane Combustion

Abstract

Identifying active sites in Cu-supported zeolite catalysts remains a central challenge owing to the dynamic nature and aggregation of Cu species during reactions. Here, we report a CuOx nanocluster catalyst stabilized within silanol nest-type point defects of a pure-silica zeolite, forming a stable Cu–zeolite interface that promotes efficient propane combustion under oxygen-limited conditions. Hydrogen bonding between CuOx and silanol defects drives nanoscale reorganization, stabilizing redox-active Cu configurations. ML-driven molecular dynamics simulations, combined with X-ray absorption fine structure results, reveal that the silanol environment anchors CuOx clusters. In situ UV–vis and Raman spectroscopy confirm that the confined CuOx–zeolite interface remains intact and catalytically active. This work establishes a molecular strategy for maintaining active metal sites in harsh oxidation environments, enabling stable alkane combustion.