|
|
Density functional theory study of NO2-sensing mechanisms of pure and Ti-doped WO3 (002) surfaces |
Hu Ming(胡明)†, Wang Wei-Dan(王巍丹), Zeng Jing(曾晶), and Qin Yu-Xiang(秦玉香) |
School of Electronics and Information Engineering, Tianjin University, Tianjin 300072, China |
|
|
Abstract Density functional theory (DFT) calculations are employed to explore the NO2-sensing mechanisms of pure and Ti-doped WO3 (002) surfaces. When Ti is doped into the WO3 surface, two substitution models are considered: substitution of Ti for W6c and substitution of Ti for W5c. The results reveal that substitution of Ti for 5-fold W forms a stable doping structure, and doping induces some new electronic states in the band gap, which may lead to changes in the surface properties. Four top adsorption models of NO2 on pure and Ti-doped WO3 (002) surfaces are investigated: adsorptions on 5-fold W (Ti), on 6-fold W, on bridging oxygen, and on plane oxygen. The most stable and likely NO2 adsorption structures are both N-end oriented to the surface bridge oxygen O1c site. By comparing the adsorption energy and the electronic population, it is found that Ti doping can enhance the adsorption of NO2, which theoretically proves the experimental observation that Ti doping can greatly increase the WO3 gas sensor sensitivity to NO2 gas.
|
Received: 18 May 2011
Revised: 07 June 2011
Accepted manuscript online:
|
PACS:
|
21.60.De
|
(Ab initio methods)
|
|
21.60.Jz
|
(Nuclear Density Functional Theory and extensions (includes Hartree-Fock and random-phase approximations))
|
|
31.10.+z
|
(Theory of electronic structure, electronic transitions, and chemical binding)
|
|
07.07.Df
|
(Sensors (chemical, optical, electrical, movement, gas, etc.); remote sensing)
|
|
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 60771019 and 60801018), Tianjin Key Research Program of Application Foundation and Advanced Technology, China (Grant No. 11JCZDJC15300), Tianjin Natural Science Foundation, China (Grant No. 09JCYBJC01100), and the New Teacher Foundation of the Ministry of Education, China (Grant No. 200800561109). |
Cite this article:
Hu Ming(胡明), Wang Wei-Dan(王巍丹), Zeng Jing(曾晶), and Qin Yu-Xiang(秦玉香) Density functional theory study of NO2-sensing mechanisms of pure and Ti-doped WO3 (002) surfaces 2011 Chin. Phys. B 20 102101
|
[1] |
Ma H L, Fan D W and Niu X S 2010 Chin. Phys. B 19 076102
|
[2] |
Teoh L G, Hon Y M, Shieh J, Lai W H and Hon M H 2003 Sensors and Actuators B 96 219
|
[3] |
Hua Z Q, Wang Y, Wang H Q and Dong L 2010 Sensors and Actuators B 150 588
|
[4] |
Yang Y R, Yan X H, Guo Z H and Deng Y X 2008 Chin. Phys. B 17 3433
|
[5] |
Jo S E, Kang B G, Heo S, Song S and Kim Y J 2009 Current Appl. Phys. 9 e235
|
[6] |
Ghimbeu C M, Lumbreras M, Siadat M and Schoonman J 2010 Mater. Sci. Semicond. Proce. 13 1
|
[7] |
Qin Y X, Hu M and Zhang J 2010 Sensors and Actuators B 150 339
|
[8] |
Penza M, Martucci C and Cassano G 1998 Sensors and Actuators B 50 52
|
[9] |
Chaudhari G N, Bende A M, Bodade A B, Patil S S and Sapkal V S 2006 Sensors and Actuators B 115 297
|
[10] |
Hu M, Zhang J, Wang W D and Qin Y X 2011 Chin. Phys. B 20 082101
|
[11] |
Guo Y F, Quan X, Lu N, Zhao H M and Chen S 2007 Environ. Sci. Technol. 41 4422
|
[12] |
Wang C, Wang F F, Fu X Q, Zhang E D and Xu Z 2011 Chin. Phys. B 20 050701
|
[13] |
Le L C, Ma X G, Tang H, Wang Y, Li X and Jiang J J 2009 Acta Phys. Sin. 59 1314 (in Chinese)
|
[14] |
Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
|
[15] |
Hohenberg P and Kohn W 1964 J. Phys. Rev. 136 B864
|
[16] |
Prades J D, Cirera A, Morante J R, Pruneda J M and Ordejon P 2007 Sensors and Actuators B 2007 126 62
|
[17] |
Neyman K M and Illas F 2005 Catalysis Today 105 2
|
[18] |
Kotochigova S, Levine Z H, Shirley E L, Stiles M D and Clark C W 1997 Phys. Rev. A 55 191
|
[19] |
Ma S Y and Wang S Q 2008 Chin. Phys. B 17 3856
|
[20] |
Ying M J, Zhang P and Du X L 2009 Chin. Phys. B 18 275
|
[21] |
Imawan C, Solzbacher F, Steffes H and Obermeier E 2000 Sensors and Actuators B 64 193
|
[22] |
Xu X L, Chen Z H, Li Y, Chen W K and Li J Q 2009 Surf. Sci. 603 653
|
[23] |
Bentmann H, Demkov A A, Gregory R and Zollner S 2008 Phys. Rev. B 78 205302-1
|
[24] |
Xue Y B, Tang Z A and Wei G F 2007 Chinese Journal of Sensors and Actuators 20 2364 (in Chinese)
|
[25] |
Yang Y 2009 Chin. Phys. B 18 603
|
[26] |
Xue Y B and Tang Z A 2009 Sensors and Actuators B 138 108
|
[27] |
Sun F Y, Hu M, Sun P, Zhang J and Liu B 2010 J. Nanosci. Nanotechnol. 10 7739
|
[28] |
Yin Y Z, Hu M, Feng Y C, Chen P and Liu Z G 2008 Piezoelectrics & Acoustooptics 30 588 (in Chinese)
|
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|