Molecular dynamic simulations of ether or ethanol coated aluminum nanoparticles for the application of hydrogenation: a comparison study
PG Liu and RC Sun and H Qi and WC Wang and FW Lv and JP Liu, MATERIALS RESEARCH EXPRESS, 6, 085083 (2019).
ReaxFF based Molecular Dynamic (MD) simulations of coating ether or ethanol molecules on Aluminum (Al) Nanoparticles (ANPs) were performed to compare their hydrogenation performances under room or high temperatures. The results indicated that the layer of ethanol was denser than ether at room temperature, as the coating ratio for ethanol was higher than the value of ether. Consequently, the thick ethanol coating on ANPs surface explicitly hampered the ANPs-water reactions. However, those coated with ethanol molecules were prone to be desorbed when their temperatures were elevated. This phenomenon effectively enhances the hydrogenation performance of ethanol coated ANPs, since more reaction area would be available for the water molecules. Finally, it could be surmised that the ANPs with ether coated layers showed better hydrogenation performance than the other one at room temperature, while the ethanol coated ANPs was more appropriate under vapor conditions.
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