Experimental and DFT studies on the preparation of boron-doped Pd/Al2O3 foam ceramic-based catalysts for mirabelon intermediates

The hydrogenation-catalyzed synthesis of mirabellone, a drug for the treatment of overactive bladder (OAB), faces the challenge of catalytic efficiency and selectivity regulation of its core intermediate. In this study, we propose an innovative strategy for constructing a Pd/B-Al 2 O 3 composite catalytic system on a foam ceramic substrate using the impregnation method, and systematically investigate the modulation mechanism of different boron doping ratios on the catalyst's performance. Experimental and density functional theory studies demonstrate that the incorporation of boron synergistically enhances surface adsorption of reaction intermediates, facilitates the efficient reduction of PdO, and precisely modulates the distribution of acidic sites, thereby establishing a catalytic environment more favorable for the selective reduction of nitro groups. This catalyst, characterized by its unique three-dimensional pore structure and the interface synergistic effect resulting from boron modification, enables a uniform distribution of catalytically active centers and enhances the efficiency of reaction mass transfer. Through the optimization of process parameters, the yield of the target product was significantly improved, providing an innovative technological path for the preparation of the key intermediate of mirabilon. • The 3D porous network of the Pd/B-Al 2 O 3 foam catalyst promotes uniform active site dispersion. • Boron modifies the coating structure, acidity, and Pd dispersion, leading to superior catalytic performance. • DFT calculations confirm boron's role in enhancing adsorption and lowering the energy barrier, promoting catalysis. • This catalyst's high efficiency and stability make it ideal for industrial production.