A theoretical analysis based on the Hartree–Fock pseudopotential method and a density-
functional theory calculation using a hybrid combination of general gradient approximation
with pseudopotential procedure has been carried out to study the adsorption and
dissociation of methanol on the stoichiometric SnO2 (110) surface. The dependence of the
results upon model system and computing method is discussed. An optimization procedure
of adsorbate and substrate atom positions on a six-layer slab model has been selected to …