Decomposition of Ethane as a Hydrogen Rich Molecule on the Aluminum-Doped Boron Nitride Nanotube: A DFT Approach.

It is predictable that hydrogen gas will be used as the common main energy supply instead of fossil fuels in the near future. Studying hydrogen-production by using hydrogen-rich materials as a source of hydrogen on metal-free catalysts may be worthwhile. We studied the adsorption of ethane, as a hydrogen-rich molecule, on the one, two and three aluminum-doped boron nitride nanotubes using density functional theory. The interactions between any possible sides of ethane and any possible sites on Al B -doped BNNT were studied. The only adsorption has occurred from the carbon atom side of the ethane molecule on the doped aluminum atom site of the BNNT. After the adsorption process, the possible configurations of the intermediates and transition states to receive the decomposition reaction pathway of the ethane molecule were surveyed. The results showed that the ethane molecule was decomposed only on the two aluminum-doped BNNT to four hydrogen atoms. Ethane molecule could be adsorbed from its carbon atom on aluminum-doped BNNT and the adsorption process is exothermic. Also, the structure where two boron atoms in one honeycomb of boron nitride nanotube were replaced with two aluminum atoms has suitable activity and could decompose the ethane molecule into four adsorbed hydrogen atoms and acetylene molecule. Thus, the aluminum atoms could improve the performance of the boron nitride nanotube as a catalyst. [ABSTRACT FROM AUTHOR]