Abstract
In this study, the effects of silica-based gold-nickel(AuNi@SiO2) nanohybrid to the production of hydrogen fromdimethylamine borane (DMAB) were investigated. AuNi@SiO2nanohybrid constructs were prepared as nanocatalysts for the dimethylamine boranedehydrogenation. The prepared nanohybrid structures were exhibited high catalyticactivity and a stable form. The resulting nanohybrid,AuNi@SiO2 as a nanocatalyst, was tested in the hydrogenevolution from DMAB at room temperature. The synthesized nanohybrids werecharacterized using some analytical techniques. According to the results of thecharacterization, it was observed that the catalyst was in nanoscale and thegold-nickel alloys showed a homogenous distribution on theSiO2 surface. After characterization, the turn overfrequency (TOF) of nanohybrid prepared for the production of hydrogen fromdimethylamine was calculated (546.9 h−1). Also, theprepared nanohybrid can be used non-observed a significant decrease in activity evenafter the fifth use, in the same reaction. In addition, the activation energy(Ea) of the reaction of DMAB catalyzedAuNi@SiO2 nanohybrid was found to be 16.653 ± 1kJmol−1 that facilitated the catalytic reaction.Furthermore, DFT-B3LYP calculations were used on theAuNi@SiO2 cluster to investigate catalyst activity.Computational results based on DFT obtained in the theoretical part of the studysupport the experimental data.
Highlights
In this study, the effects of silica-based gold-nickel (AuNi@SiO2) nanohybrid to the production of hydrogen from dimethylamine borane (DMAB) were investigated
As a result of DMAB dehydrogenation reaction catalyzed with AuNi@SiO2 nanohybrid synthesized by ultrasonic method, structural analyzes of the nanocatalyst and its catalytic activity in hydrogen production were evaluated
When the results are compared with the literature, it has been confirmed that they are compatible with the literature. 11B-NMR study of the reaction showed that the www.nature.com/scientificreports dimethylamine borane (DMAB) and the catalytic dehydrogenation of dimethylamine borane in the presence of AuNi@SiO2 at room temperature (Supporting Information, Fig. S4)
Summary
As a result of DMAB dehydrogenation reaction catalyzed with AuNi@SiO2 nanohybrid synthesized by ultrasonic method, structural analyzes of the nanocatalyst and its catalytic activity in hydrogen production were evaluated. Two probabilities according to the position of the DMAB molecule on the catalyst surface for the DMAB adsorption on AuNi@SiO2 cluster have been mentioned for EG calculations Total energy values (containing zero point energy correction) with DMAB adsorption on the AuNi@SiO2 cluster were determined to be −15783.831058 a.u. and −15783.903295 a.u. respectively, which suggests that DMAB adsorption is most suitable for configuration 2 For this configuration, optimized geometry for adsorbed DMAB molecule is shown in Fig. 9 on AuNi@SiO2 cluster. The chemical potential value has been determined by utilizing equation 5 in Supporting Information where I ≅ − HOMO of free DMAB and A ≅ − LOMO of the AuNi@SiO2 cluster[21,38,39,40,41].
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