Effect of translational and vibrational energies on dissociation of methane on Pd(110) – a molecular dynamics study

Molecular dynamics simulations are performed to study adsorption of methane on Pd(1 1 0). The direct dissociation is found to take place due to transfer of incident translational energy into vibrational modes of the molecule. The deformation modes of the molecule appear to be the most susceptive to this energy transfer. At high incident translational energies the molecules tend to dissociate directly, while at intermediate energies the molecules are bounced off the surface. At low energies, the molecules are trapped into a physisorption state, which may be a gateway to thermally assisted dissociation within a longer time.