Gas sensing mechanism of SnO2–F (1 1 0) oriented surface from first principles

The structural, adsorptive and electronic properties of H2 adsorption on SnO2–F (1 1 0) surface are investigated by first-principles calculation. The results show that the F-doped (1 1 0) surface is more reducible than that of undoped SnO2 surfaces, which is mainly attributed to formation of the surface states and larger charges transfer between H2 molecule and the F-doped (1 1 0) surface. This simulation mechanism may provide the instruction to further explore the SnO2-based sensing materials.

A first principles calculation study on the gas sensing performances of SnO2–F surface and its sensing mechanism were presented in current work.Figure optionsDownload as PowerPoint slideHighlights
► H2 molecule sitting atop the Obright atom is the most possible adsorption mode.
► The SnO2–F (1 1 0) surface hold more benefit for H2 adsorption than that of SnO2.
► F-doped SnO2 enable exhibit distinct sensing performance.