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

• Published in: Journal of colloid and interface science 2019-06, Vol.546, p.83-91
• Main Authors: Sen, Betul, Aygün, Ayşenur, Ferdi Fellah, Mehmet, Harbi Calimli, Mehmet, Sen, Fatih
• Format: Article
• Language: English
• Subjects: Dehydrocoupling; density functional theory (DFT); dimethylamine–borane (DMAB) Monodispersity; Poly(N-vinyl-pyrrolidone) (PVP); turnover frequency (TOF)
• ISSN: 0021-9797; 1095-7103
• DOI: 10.1016/j.jcis.2019.03.057

[Display omitted] 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 ± 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.