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(110). The direct dissociation is found to take place due to transfer of incident translational energy into vibrational modes of the molecule. T he deformation modes of the molecule appear to be the most susceptive to th is energy transfer. At high incident translational energies the molecules t end to dissociate directly, while at intermediate energies the molecules ar e bounced off the surface. At low energies, the molecules are trapped into a physisorption state, which may be a gateway to thermally assisted dissoci ation within a longer time. (C) 2001 Elsevier Science B.V. All rights reser ved.