p–n Heterojunction in In–CeCuO Catalysts for Electronic Modulation and Enhanced Si Conversion in the Rochow–Müller Reaction

To overcome limitations of Cu-based catalysts in the Rochow–Müller reaction, we synthesized XIn–CeCuO catalysts designed to form p–n heterojunctions between In2O3 and CeCuO. Transmission electron microscopy confirmed the formation of p–n heterojunctions at their interfaces. Studies (XPS, H2-TPR, and DFT) revealed this interaction increased copper electron density, promoted active intermediate production, and significantly enhanced silicon conversion. Systematic evaluation showed the optimized 2In–CeCuO catalyst achieved superior activity (86.7% M2 selectivity and 51.7% Si conversion), far exceeding that of pristine CeCuO. In situ characterization and DFT indicated that the p–n heterojunction facilitates interfacial electron transfer, stabilizes Cu+ species, and promotes catalytically active intermediate generation. This work clarifies the role of p–n heterojunction modulation in enhancing reaction efficiency and provides a rational design strategy for next-generation high-performance organosilicon catalysts. The improved synthesis of M2, which is the key monomer for silicone polymers, holds significant practical potential for advancing materials used in solar cell encapsulation, flexible electronics, and other electronic devices.