Molecular dynamic simulations of ether-coated aluminum nano-particles as a novel hydrogen source

Abstract

Aluminum (Al) nano-particles (ANPs) are considered as efficient and well-performed hydrogen source for generation. In this investigation, the ReaxFF molecular dynamic (MD) simulations are employed to uncover the potential of ether-coated ANPs (ECANPs) as a novel hydrogen source. In the very beginning, seven different chemical systems are built as basal datafile and their differences relate to the setting of metal sphere, ether, or water molecules. Those obtained results suggest that the Al cluster has qualified metal–water reaction behavior through strong water adsorption ability at room or much higher temperature. When pure Al cluster is placed under ether solution environment, ether molecules could effectively form a coating layer on Al surface. The removal of surrounding ether agglomerate may lead a little desorption but will not destroy the overall coating configuration. Furthermore, the formation of ether coating could serve as a catalyst and even encourage the water dissociation due to hydrogen bonds. Finally, the storage of powders is assessed through oxidation resistance, showing that the ether coating can protect Al cluster from deep oxidation. With much thinner oxidized layer, the activity of ECANPs could be kept higher than 80% for more than a month.