A grand canonical Monte Carlo study of adsorption on graphitic surfaces with defects Original Research Article

A new hybrid model for defects in graphitic surfaces is proposed. The model allows a wide range of defects to be simulated efficiently. Grand canonical Monte Carlo simulations of the adsorption of nitrogen on graphitic surfaces containing pit defects have been carried out within the new model. The simulations indicate that while adsorption is enhanced at low pressure the high-pressure adsorption is reduced. In contrast to adsorption at 77 K on non-defective surfaces, nitrogen molecules are ordered in the pits.