TY - JOUR
T1 - Enhanced gas-sensing behaviour of Ru-doped SnO2 surface
T2 - A periodic density functional approach
AU - Zhu, Zhigang
AU - Deka, Ramesh C.
AU - Chutia, Arunabhiram
AU - Sahnoun, Riadh
AU - Tsuboi, Hideyuki
AU - Koyama, Michihisa
AU - Hatakeyama, Nozomu
AU - Endou, Akira
AU - Takaba, Hiromitsu
AU - Del Carpio, Carlos A.
AU - Kubo, Momoji
AU - Miyamoto, Akira
PY - 2009/9
Y1 - 2009/9
N2 - 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.
AB - 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.
KW - A. Oxides
KW - A. Semiconductors
KW - A. Surfaces
KW - C. Ab initio calculations
KW - D. Electrochemical properties
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U2 - 10.1016/j.jpcs.2009.07.012
DO - 10.1016/j.jpcs.2009.07.012
M3 - Article
AN - SCOPUS:69049096948
SN - 0022-3697
VL - 70
SP - 1248
EP - 1255
JO - Journal of Physics and Chemistry of Solids
JF - Journal of Physics and Chemistry of Solids
IS - 9
ER -