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

被引：49

作者：

Zhu, Zhigang ^{[2
]}

Deka, Ramesh C. ^{[1
]}

Chutia, Arunabhiram ^{[2
]}

Sahnoun, Riadh ^{[2
]}

Tsuboi, Hideyuki ^{[2
]}

Koyama, Michihisa ^{[2
]}

Hatakeyama, Nozomu ^{[2
]}

Endou, Akira ^{[2
]}

Takaba, Hiromitsu ^{[2
]}

Del Carpio, Carlos A. ^{[2
]}

Kubo, Momoji ^{[3
]}

Miyamoto, Akira ^{[1
,2
]}

机构：

[1] Tohoku Univ, New Ind Creat Hatchery Ctr, Aoba Ku, Sendai, Miyagi 9808579, Japan

[2] Tohoku Univ, Grad Sch Engn, Aoba Ku, Dept Appl Chem, Sendai, Miyagi 9808579, Japan

[3] Tohoku Univ, Grad Sch Engn, Aoba Ku, Fracture & Reliabil Res Inst, Sendai, Miyagi 9808579, Japan

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2009年 / 70卷 / 09期

关键词：

Oxides; Semiconductors; Surfaces; Ab initio calculations; Electrochemical properties; RUTHENATED TIN OXIDE; ELECTRONIC-STRUCTURE; RUTILE-TYPE; THIN-FILM; X-RAY; ADSORPTION; ENERGETICS; RUTHENIUM; PSEUDOPOTENTIALS; NANOPARTICLES;

D O I：

10.1016/j.jpcs.2009.07.012

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A theoretical study on Ru-doped rutile SnO2(110) 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(110) 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(110) surface are changed from endothermic to exothermic due to the existence of surface Ru dopant. The dissociative adsorption of molecular oxygen on the Ru-5c/SnO2(110) surface is exothermic, which indicates that Ru could act as an active site to increase the oxygen atom species on SnO2(110) 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. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：1248 / 1255

页数：8

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