Thermal desorption of molecular oxygen from SnO2 (110) surface : Insights from first-principles calculations
Golovanov, Viacheslav; Golovanova, Viktoria; Rantala, Tapio T. (2016)
Golovanov, Viacheslav
Golovanova, Viktoria
Rantala, Tapio T.
2016
Julkaisun pysyvä osoite on
https://urn.fi/URN:NBN:fi:tuni-202001271562
https://urn.fi/URN:NBN:fi:tuni-202001271562
Kuvaus
Peer reviewed
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.
Kokoelmat
- TUNICRIS-julkaisut [15251]