LAUSR

Abstract Density functional theory is used to calculate energy differences for two surface reactions on the Pt{110}( 1 × 2 ) surface : SO 2 ↔ SO + O and SO 3 ↔ SO 2 + O, first. Formation of SO 3 is preferred energetically. Second, several pathways for the formation of SO 4 H 2 are compared from co-adsorbed SO 3 and H 2 O on the mentioned surface. Results reveal an energy difference (endothermic process) of ≈ 1.5 eV. However, this value decreases to 1.17 eV when the van der Waals interactions are included. Increasing the coverage of H 2 O to four molecules per SO 3 molecule, increases the energy difference to 1.70 eV. However, the energy difference is decreased to 1.06 eV when van der Waals interactions are taken into account in the calculations.