Article ID Journal Published Year Pages File Type
1515476 Journal of Physics and Chemistry of Solids 2016 8 Pages PDF
Abstract
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 SnO2 (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 O2 molecules are examined in the framework of ab initio atomic thermodynamics and relationship of these results to experimental observations is discussed.
Related Topics
Physical Sciences and Engineering Materials Science Electronic, Optical and Magnetic Materials
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