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Anab initiostudy of oxygen adsorption on tin dioxide

Authors
Journal
Surface Science
0039-6028
Publisher
Elsevier
Publication Date
Volume
602
Issue
5
Identifiers
DOI: 10.1016/j.susc.2008.01.017
Keywords
  • Ab Initioquantum Chemical Methods And Calculations
  • Density Functional Calculations
  • Adsorption
  • Surface Electrical Transport
  • Oxygen
  • Tin Oxides
  • Semiconducting Surfaces

Abstract

Abstract In spite of detailed experimental and theoretical studies, a definitive model of oxygen adsorption on the surface of SnO 2 has yet to emerge. In this study, density functional theory (DFT) calculations were performed to simulate various potential scenarios for oxygen placement on the planar reduced SnO 2 (1 1 0) surface. Models for four adsorbate species that have been experimentally observed are hence proposed. Most importantly, these include the species labelled as ‘ O 2 - ’ and ‘O −’ in classical gas sensor theory, which are directly concerned with the gas sensing action of SnO 2.

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