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

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Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut15-22
Sivumäärä8
JulkaisuJournal of Physics and Chemistry of Solids
Vuosikerta89
DOI - pysyväislinkit
TilaJulkaistu - 2016
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

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.

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