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Enhanced gas-sensing behaviour of Ru-doped SnO2 surface: A periodic density functional approach |
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| Authors: | Zhigang Zhu Arunabhiram Chutia Hideyuki Tsuboi Nozomu Hatakeyama Hiromitsu Takaba Momoji Kubo |
| Affiliation: | a Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan b New Industry Creation Hatchery Center, Tohoku University, 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan c Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, 6-6-11-701 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan |
| 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. |
| Keywords: | A. Oxides A. Semiconductors A. Surfaces C. Ab initio calculations D. Electrochemical properties |
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