Classical dynamics study of atomic oxygen over graphite (0Â 0Â 0Â 1) with new interpolated and analytical potential energy surfaces

► Two PESs based on DFT data are constructed for the interaction of O + graphite surface. ► QCT study has been performed for the two PESs for different initial conditions. ► Adsorption probability is generally lower than reflection one. ► Good agreement obtained with the experimental scattering angle distribution peak. ► Energy transfer is largely from the oxygen atom to the surface.