A novel way to synthesize hydrogen incorporated palladium nanoparticles in one-step for hydrogen storage: A combined experimental and DFT study*

In this study, a one-step method is presented for storing hydrogen in palladium nanoparticles. The palladium nanoparticles are synthesized by a plasma discharge between Pd electrodes in the cavitation field of toluene. The hydrogen is extracted from toluene and incorporated in plasma generated palladium nanoparticles directly. It was found that the experiment time has a direct effect on the particle size and lattice expansion. X-ray diffraction (XRD) and high-resolution transmission electron microscopy (HRTEM) measurements show that the particle size and lattice expansion increase with experimental time. This effect of experiment time on the particle size and the lattice spacing were investigated by both experimental and computational studies using density functional theory (DFT). The methodology adopted in this synthesis process provides rapid reaction rate, ability to form very small nanoparticles with narrow size distribution and hydrogen extraction from the solvent for direct storage in the Pd nanoparticle lattice.