Methane cracking on single-wall carbon nanotubes studied by semi-empirical tight binding simulations Original Research Article

The catalytic properties of thermally distorted single wall carbon nanotubes for the methane dissociation reaction have been investigated in the framework of semi-empirical tight-binding molecular dynamics, electronic structure and total energy calculations. It is shown that, if methane molecules and the nanotube are allowed to get closer than the equilibrium physi-sorption distance, the next dissociation reaction step is characterized by a small enthalpy change. Moreover the reactivity hierarchy of the various carbon nanotubes considered is related to the electronic density of states originating from the axial components of the atomic orbitals.