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

Energy shortages and global warming have raised awareness of potential global crisis. The exploration of both pollution-free technologies for environmental remediation and alternative clean energy supplies is an urgent task for the sustainable developed human society [1] Among the many alternatives, hydrogen has been identified as one of the most ideal energy carriers to sustainable energy development [2]. The catalytic decomposition of hydrocarbon has been seen as a really useful method for production of pure hydrogen and for the environmental concern [3]. In this study one step of the adsorption and decomposition of ethane (C2H6) on two times Al-doped boron 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 is chemically absorbed on an aluminum atom. Absorption energy of ethane in the first step of dehydrogenation is -121.64 kcal/mol. That shows this reaction occurs at room temperature. This study is one step of decomposition of the ethane molecule to produce hydrogen, so the results of this study could be helpful for produced clean hydrogen energy as substitute of fossil fuel in the future.