Absorption of Ethane on 3-Time Al-Doped Boron Nitride Nanotubes

The increasing challenges in energy demands and environmental concerns due to the consumption of fossil fuels have invigorated growing awareness in the past few decades. At present the world currently relies on fossil fuels for energy production and its chemical industries. The consumption of fossil fuels will inevitably lead to harmful emissions that are detrimental to the environment [1,2]. Among the many alternatives, Hydrogen is a carrier with high energy density, and forms only water and heat. On the other hand, fossil fuels generate toxic fuels, such as COx, NOx and Sox. Therefore, clean hydrogen energy is expected as substitute of fossil fuel in the future [2]. In this work, we focus on the interaction of an ethane molecule (as a hydrogen storage molecule) with the exterior surface of three times AlB-doped BNNTs. We have studied the doping effect by comparing the other works, too. Density functional theory (DFT) M06-2X/6-31+G* calculations are performed to study the adsorption of ethane over the three times Al-doped BNNT surfaces. The interaction of ethane on the mentioned nanotube has been studied from H and C atom sides. There was not any interaction from H atom sides of ethane on the Al atoms of doped nanotube. The calculated absorption energy for ethane from C atom side is -17.05 kcal/mol, which indicates that this reaction occurs at room temperature. The results of this study could be helpful for producing clean hydrogen energy.