Thermal desorption of molecular oxygen from SnO₂ (110) surface: Insights from first-principles calculations

Abstract

<p>First-principles density functional theory calculations in the generalized gradient approximation, with plane wave basis set and pseudopotentials, have been used to investigate the desorption pathways of molecular oxygen species adsorbed on the SnO<sub>2</sub> (110) surface. Energetics of the thermodynamically favored precursors is studied in dependence on the surface charge provided either by surface defects or by donor type impurities from the near-surface region. The resonant desorption modes of O<sub>2</sub> molecules are examined in the framework of ab initio atomic thermodynamics and relationship of these results to experimental observations is discussed.</p>