Quantum-chemical modeling of the hydrogen spillover effect in the H/Pt/SnO2 system

The hydrogen migration over the surface of platinum clusters applied to the tin dioxide crystal surface has been modeled by the density functional theory method within the generalized gradient approximation (GGA) under periodic conditions using a projector-augmented plane-wave (PAW) basis set with a pseudopotential. It has been demonstrated that the dissociative adsorption energy of a hydrogen molecule onto the Pt₁₉ cluster surface is 1.6 eV. The movement of the hydrogen atom over the cluster surface is ∼0.4 eV more favorable than in the bulk. The location of the hydrogen atom on the SnO₂ substrate is 1.62 eV more favorable than that on the upper face of the Pt₁₉ cluster. The barriers to migration of hydrogen atom over the surface of the platinum cluster applied to the SnO₂ surface are within 0.1–0.2 eV.