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

The increasing challenges in energy demands and environmental concerns due to theconsumption of fossil fuels have invigorated growing awareness in the past few decades. Atpresent the world currently relies on fossil fuels for energy production and its chemicalindustries. The consumption of fossil fuels will inevitably lead to harmful emissions that aredetrimental to the environment [1,2]. Among the many alternatives, Hydrogen is a carrier withhigh energy density, and forms only water and heat. On the other hand, fossil fuels generate toxicfuels, such as COx, NOx and Sox. Therefore, clean hydrogen energy is expected as substitute offossil fuel in the future [2]. In this work, we focus on the interaction of an ethane molecule (as ahydrogen storage molecule) with the exterior surface of three times AlB-doped BNNTs. We havestudied 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 threetimes Al-doped BNNT surfaces. The interaction of ethane on the mentioned nanotube has beenstudied from H and C atom sides. There was not any interaction from H atom sides of ethane onthe Al atoms of doped nanotube. The calculated absorption energy for ethane from C atom sideis -17.05 kcal/mol, which indicates that this reaction occurs at room temperature. The results ofthis study could be helpful for producing clean hydrogen energy.

Keywords:

Boron Nitride Nanotube , Al-Doping , Absorption , DFT