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 dimethylamineborane (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 +/- 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. (C) 2019 Elsevier Inc. All rights reserved.