Absorption of decomposed ethane on two-time Al-doped boron nitride nanotubes

Energy shortages and global warming have raised awareness of potential global crisis. Theexploration of both pollution-free technologies for environmental remediation and alternativeclean energy supplies is an urgent task for the sustainable developed human society [1] Amongthe many alternatives, hydrogen has been identified as one of the most ideal energy carriers tosustainable energy development [2]. The catalytic decomposition of hydrocarbon has been seen asa really useful method for production of pure hydrogen and for the environmental concern [3]. Inthis study one step of the adsorption and decomposition of ethane (C2H6) on two times Al-dopedboron nitride nanotube (BNNT) are investigated using the density functional theory (DFT)calculations. We studied the doping effect in this work, too. Our results reveal that the ethane ischemically absorbed on an aluminum atom. Absorption energy of ethane in the first step ofdehydrogenation is -121.64 kcal/mol. That shows this reaction occurs at room temperature. Thisstudy is one step of decomposition of the ethane molecule to produce hydrogen, so the results ofthis study could be helpful for produced clean hydrogen energy as substitute of fossil fuel in thefuture.

کلیدواژه ها:

Boron Nitride Nanotube ، Al-Doping ، Absorption ، DFT