Mechanism of NOx sensing on WO3 surface: First principle calculations

Applied Surface Science

Volumn 293, Issue , 2014, Pages 76-79

  Saadi, Lama ^a   Lambert Mauriat, Caroline ^a   Oison, Vincent ^a   Ouali, Hela ^b   Hayn, Roland ^a  

^a AIX MARSEILLE UNIVERSITÉ   (France)

^b UNIVERSITÉ DE CARTHAGE   (Tunisia)

Author keywords

Ab initio calculations; Gas sensor

Indexed keywords

CHEMICAL SENSORS; MOLECULES; NITROGEN OXIDES; TUNGSTEN COMPOUNDS;

AB INITIO CALCULATIONS; ADSORPTION ENERGIES; COMPUTATIONAL STUDIES; FIRST PRINCIPLE CALCULATIONS; NO2 DETECTION; NON-STOICHIOMETRIC; RESISTANCE INCREASE; TWO-STEP PROCESS;

CALCULATIONS;

EID: 84895061414     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2013.12.095     Document Type: Article

References (25)

1. 2-based) semiconducting and for electrochemical sensors Sens. Actuator. B 66 2000 31
2. 3 sensor response towards ozone Sens. Actuator. B 125 2007 622
3. 3 J. Chem. Soc., Faraday Trans. 92 1996 2049
4. C. Lambert-Mauriat, V. Oison, L. Saadi, and K. Aguir Ab initio study of oxygen point defects on tungsten trioxide surface Surf. Sci. 606 2012 40 45
5. 3 surfaces: first principle study Sens. Actuator. B: Chem. 160 2011 505
6. P. Ordejón, E. Artacho, and J.M. Soler Self-consistent order-n density-functional calculations for very large systems Phys. Rev. B 53 1996 R10441
7. J.M. Soler, E. Artacho, J.D. Gale, A. Garcia, J. Junquera, P. Ordejón, and D. Sánchez-Portal The siesta method for ab initio order-n materials simulation J. Phys.: Condens. Matter 14 2002 2745
8. D.M. Ceperley, and B.J. Alder Ground state of the electron gas by a stochastic method Phys. Rev. Lett. 45 1980 566
9. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865
10. N. Troullier, and J.L. Martins Efficient pseudopotentials for plane-wave calculations Phys. Rev. B 43 1991 1993
11. O.F. Sankey, and D.J. Niklewski Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems Phys. Rev. B 40 1989 3979
12. C. Lambert-Mauriat, and V. Oison Density-functional study of oxygen vacancies in monoclinic tungsten oxide J. Phys.: Condens. Matter 18 2006 7361
13. D.R. Lide Handbook of Chemistry and Physics 89th ed. 2008 CRC Press 9 50
14. 2 Chem. Phys. Lett. 370 2003 478 484
15. 2 surface Sens. Actuator. B 126 2007 62
16. C.A. Arrington, T.H. Dunning, and D.E. Woon Electron affinity of NO J. Phys. Chem. A 111 44 2007 11185 11188
17. x gas sensor Sens. Actuator. B 50 1998 9
18. 3 particles prepared by an acidification method Sens. Actuator. B 135 2009 568
19. 2-sensing properties of tungsten oxide nanostructures Sens. Actuator. B 150 2010 339
20. M. Akiyama, Z. Zhang, J. Tamaki, N. Miura, and N. Yamazoe Tungsten oxide-based semiconductor sensor for detection of nitrogen oxides in combustion exhaust Sens. Actuator. B 14 1993 619
21. J.H. Enemark, and R.D. Feltham Principles of structure, bonding, and reactivity for metal nitrosyl complexes Coord. Chem. Rev. 13 1974 339
22. T. Becker, S. Mühlberger, C.B.v. Braunmühl, G. Müller, and T. Ziemann Air pollution monitoring using tin-oxide-based microreactor systems Sens. Actuator. B 69 2000 108
23. 2 Sens. Actuator. B 65 2000 125
24. D. Manno, A. Serra, M.D. Giulio, G. Micocci, and A. Tepore Physical and structural characterization of tungsten oxide thin films for NO gas detection Thin Solid Films 324 1998 44
25. B. Fruhberger, N. Stirling, F.G. Grillo, S. Ma, D. Ruthven, R.J. Lad, and B.G. Frederick Detection and quantification of nitric oxide in human breath using a semiconducting oxide based chemiresistive microsensor Sens. Actuator. B 76 2001 226