Highly monodispersed palladium-ruthenium alloy nanoparticles assembled on poly(N-vinyl-pyrrolidone) for dehydrocoupling of dimethylamine-borane: An experimental and density functional theory study.

This study reports on one of the best heterogeneous catalysts for the dehydrogenation of dimethylamine-borane (DMAB). This new catalytic system consists of highly monodisperse Pd and Ru alloy nanoparticles supported by poly(N-vinyl-pyrrolidone) (PdRu@PVP). The prepared heterogeneous catalyst can be reproducibly formed using an ultrasonic reduction technique for DMAB dehydrogenation under mild conditions. For the characterization of PdRu@PVP nanomaterials, several spectroscopic and microscopic techniques were used. The prepared PdRu@PVP nanomaterials with an average particle size of 3.82 ±â€¯1.10 nm provided an 808.03 h-1 turnover frequency (TOF) in the dehydrogenation of DMAB and yielded 100% of the cyclic product (Me2NBH2)2 under mild conditions. Furthermore, the activities of catalysts were investigated theoretically using DFT-B3LYP calculations. The theoretical results based on density functional theory were in favorable agreement with the experimental data.