Formation of SO4H2 on the Pt{110}(1×2) surface. A DFT study

Abstract

Density functional theory is used to calculate energy differences for two surface reactions on the Pt{110}(1×2) surface: SO2 ↔ SO + O and SO3 ↔ SO2 + O, first. Formation of SO3 is preferred energetically. Second, several pathways for the formation of SO4H2 are compared from co-adsorbed SO3 and H2O 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 H2O to four molecules per SO3 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.