Zinc oxide for gas sensing of formaldehyde: Density functional theory modelling of the effect of nanostructure morphology and gas concentration on the chemisorption reaction

Materials Chemistry and Physics

Volumn 193, Issue , 2017, Pages 274-284

  Tran, Hang T T ^a   Spencer, Michelle J S ^a  

^a RMIT UNIVERSITY   (Australia)

Author keywords

Density functional theory; Formaldehyde; Gas sensor; Nanostructure; Zinc oxide

Indexed keywords

ADSORPTION; BINDING ENERGY; CHARGE TRANSFER; CHEMICAL DETECTION; CHEMICAL SENSORS; FORMALDEHYDE; GAS DETECTORS; GAS SENSING ELECTRODES; GASES; NANOSTRUCTURES; NANOTUBES; SURFACE REACTIONS; YARN; ZINC; ZINC OXIDE;

ADSORPTION MECHANISM; CHARGE ACCEPTORS; DENSITY OF STATE; EXPERIMENTAL DEVELOPMENT; GAS CONCENTRATION; NANOSTRUCTURE MORPHOLOGIES; SENSING APPLICATIONS; ZNO NANOSTRUCTURES;

DENSITY FUNCTIONAL THEORY;

EID: 85016142311     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2017.02.031     Document Type: Article

References (35)

1. [1] Liteplo, R.G., Beauchamp, R., Meek, M.E., Chénier, R., Formaldehyde. 2002, World Health Organization, Geneva.
2. [2] United States Environmental Protection Agency, Indoor Air Facts No. 4: Sick Building Syndrome. 1991.
3. 2 nanosheets with exposed {001} facets. ACS Appl. Mater. Interfaces 5 (2013), 8165–8172.
4. [4] Spencer, M.J.S., Gas sensing applications of 1D-nanostructured zinc oxide: insights from density functional theory calculations. Prog. Mater. Sci. 57 (2012), 437–486.
5. [5] Comini, E., Faglia, G., Sberveglieri, G., Pan, Z.W., Wang, Z.L., Stable and highly sensitive gas sensors based on semiconducting oxide nanobelts. Appl. Phys. Lett. 81 (2002), 1869–1871.
6. [6] Fine, G.F., Cavanagh, L.M., Afonja, A., Binions, R., Metal oxide semi-conductor gas sensors in environmental monitoring. Sensors 10 (2010), 5469–5502.
7. [7] Zhang, S.L., Lim, J.O., Huh, J.S., Noh, J.S., Lee, W., Two-step fabrication of ZnO nanosheets for high-performance VOCs gas sensor. Curr. Appl. Phys. 13 (2013), S156–S161.
8. [8] Qiaohua, F., Ruru, Z., Xintian, M., Yunbo, S., Preparation of ZnO semiconductor formaldehyde gas sensor. 2nd International Conference on Measurement, Information and Control, Harbin, 2013, 2013, 238–242 Harbin.
9. [9] Qi, G.C., Zhao, S.Z., Yuan, Z.H., From function-guided assembly of a lotus leaf-like ZnO nanostructure to a formaldehyde gas-sensing application. Sens. Actuat. B Chem. 184 (2013), 143–149.
10. 2, NO, O, and N with the ZnO(1010¯) surface. J. Phys. Chem. C 114 (2010), 10881–10893.
11. [11] Farmanzadeh, D., Tabari, L., Electric field effects on the adsorption of formaldehyde molecule on the ZnO nanotube surface: a theoretical investigation. Comput. Theor. Chem. 1016 (2013), 1–7.
12. [12] Zhang, L.X., Zhao, J.H., Lu, H.Q., Gong, L.M., Li, L., Zheng, J.F., Li, H., Zhu, Z.P., High sensitive and selective formaldehyde sensors based on nanoparticle-assembled ZnO micro-octahedrons synthesized by homogeneous precipitation method. Sens. Actuat. B Chem. 160 (2011), 364–370.
13. [13] Zhang, L.X., Zhao, J.H., Zheng, J.F., Li, L., Zhu, Z.P., Shuttle-like ZnO nano/microrods: facile synthesis, optical characterization and high formaldehyde sensing properties. Appl. Surf. Sci. 258 (2011), 711–718.
14. [14] Tian, S.Q., Zeng, D.W., Peng, X.L., Zhang, S.P., Xie, C.S., Processing-microstructure-property correlations of gas sensors based on ZnO nanotetrapods. Sens. Actuat. B Chem. 181 (2013), 509–517.
15. [15] Cui, J., Shi, L., Xie, T., Wang, D., Lin, Y., UV-light illumination room temperature HCHO gas-sensing mechanism of ZnO with different nanostructures. Sens. Actuat. B Chem. 227 (2016), 220–226.
16. [16] Chu, X.F., Chen, T.Y., Zhang, W.B., Zheng, B.Q., Shui, H.F., Investigation on formaldehyde gas sensor with ZnO thick film prepared through microwave heating method. Sens. Actuat. B Chem. 142 (2009), 49–54.
17. [17] Castro-Hurtado, I., Mandayo, G.G., Castano, E., Conductometric formaldehyde gas sensors. A review: from conventional films to nanostructured materials. Thin Solid Films 548 (2013), 665–676.
18. [18] Han, N., Wu, X.F., Chai, L.Y., Liu, H.D., Chen, Y.F., Counterintuitive sensing mechanism of ZnO nanoparticle based gas sensors. Sens. Actuat. B Chem. 150 (2010), 230–238.
19. [19] Han, N., Hu, P., Zuo, A., Zhang, D.W., Tian, Y.J., Chen, Y.F., Photoluminescence investigation on the gas sensing property of ZnO nanorods prepared by plasma-enhanced CVD method. Sens. Actuat. B Chem. 145 (2010), 114–119.
20. [20] Peng, L., Zhao, Q.D., Wang, D.J., Zhai, J.L., Wang, P., Pang, S., Xie, T.F., Ultraviolet-assisted gas sensing: a potential formaldehyde detection approach at room temperature based on zinc oxide nanorods. Sens. Actuat. B Chem. 136 (2009), 80–85.
21. [21] Kresse, G., Furthmüller, J., Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54 (1996), 11169–11186.
22. [22] Kresse, G., Furthmüller, J., Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comp. Mater. Sci. 6 (1996), 15–50.
23. [23] Kresse, G., Hafner, J., Ab initio molecular dynamics for open-shell transition metals. Phys. Rev. B 48 (1993), 13115–13118.
24. [24] Perdew, J.P., Wang, Y., Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45 (1992), 13244–13249.
25. [25] Vanderbilt, D., Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41 (1990), 7892–7895.
26. [26] Monkhorst, H.J., Pack, J.D., Special points for brillouin-zone integrations. Phys. Rev. B 13 (1976), 5188–5192.
27. 2S gas. J. Phys. Chem. C 117 (2013), 26106–26118.
28. 2, NO, O, and N with the ZnO(1010) surface. J. Phys. Chem. C 114 (2010), 10881–10893.
29. [29] Henkelman, G., Arnaldsson, A., Jonsson, H., A fast and robust algorithm for Bader decomposition of charge density. Comp. Mater. Sci. 36 (2006), 354–360.
30. [30] Ahmadi, A., Hadipour, N.L., Kamfiroozi, M., Bagheri, Z., Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde. Sens. Actuators B Chem. 161 (2012), 1025–1029.
31. [31] Beheshtian, J., Peyghan, A.A., Bagheri, Z., Formaldehyde adsorption on the interior and exterior surfaces of CN nanotubes. Struct. Chem. 24 (2013), 1331–1337.
32. 2N nanotube toward formaldehyde. J. Mol. Model. 19 (2013), 3843–3850.
33. 2(101) surface: a DFT investigation. J. Organomet. Chem. 704 (2012), 38–48.
34. 2O bonding and reactivity on ZnO surfaces: steps in the methanol synthesis reaction. Inorg. Chem. 43 (2004), 3349–3370.
35. [35] Rodriguez, J.A., Campbell, C.T., A quantum-chemical study of the chemisorption of ammonia, pyridine, formaldehyde, formate, and methoxy on ZnO(0001). Surf. Sci. 194 (1988), 475–504.