Enhanced gas-sensing behaviour of Ru-doped SnO2 surface: A periodic density functional approach

Zhigang Zhu, Ramesh C. Deka, Arunabhiram Chutia, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

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36 Citations (Scopus)

Abstract

A theoretical study on Ru-doped rutile SnO2(1 1 0) surface has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA-RPBE) level with a periodic supercell approach. Electronic structure analysis was performed based on the band structure and partial density of states. The results provide evidence that the electronic structures of SnO2(1 1 0) surface are modified by the surface Ru dopant, in which Ru 4d orbital are located at the edge of the band gap region. It is demonstrated that molecular oxygen adsorption characteristics on stoichiometric SnO2(1 1 0) surface are changed from endothermic to exothermic due to the existence of surface Ru dopant. The dissociative adsorption of molecular oxygen on the Ru5c/SnO2(1 1 0) surface is exothermic, which indicates that Ru could act as an active site to increase the oxygen atom species on SnO2(1 1 0) surface. Our present study reveals that the Ru dopant on surface is playing both electronic and chemical role in promoting the SnO2 gas-sensing property.

Original languageEnglish
Pages (from-to)1248-1255
Number of pages8
JournalJournal of Physics and Chemistry of Solids
Volume70
Issue number9
DOIs
Publication statusPublished - Sep 1 2009
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Chemistry(all)
  • Materials Science(all)

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