Experimental and DFT-D3 study of sensitivity and sensing mechanism of ZnSnO3 nanosheets to C3H6O gas
Source abstract
Abstract
To find a new type of sensing material with high sensitivity to acetone gas, in this paper, a first-principles method based on density functional theory was used to study the gas-sensing mechanism of perovskite-type ZnSnO3 to acetone. A hydrothermal method was used to prepare perovskite-type ZnSnO3, and perform a gas sensitivity test. Calculated results demonstrate that acetone molecules interacted strongly with the ZnSnO3(001) surface with pre-adsorbed O2− and O−, accompanied by charge transfer that can change the resistance of the material. This phenomenon provides the basis for using ZnSnO3 as an acetone gas-sensitive sensing material. The experimental results showed that the perovskite-type ZnSnO3 has a sheet structure with micro-holes on the surface, which can promote responsivity to acetone gas. The gas sensitivity test indicated the optimal operating temperature is 350 °C, the response/recovery time is 4 s/27 s. The sensitivities of the synthesized ZnSnO3 nanosheet that in this paper to 100 ppm and 10 ppm acetone gas are 125.444 and 8.37, respectively. In the five-week stability and repeatability test, the sensitivity to 10/100 ppm acetone of sheet-like ZnSnO3 sensor could still maintain at 89.64% and 94.74% of the first test result. This study provides theoretical guidance for the development of acetone gas sensors.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Gas Sensing Nanomaterials and Sensors · ZnO doping and properties · Analytical Chemistry and Sensors
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (55)
Show source-provided references
1. Mo Y, Li H, Zhou K et al (2019) Acetone adsorption to (BeO)12, (MgO)12 and (ZnO)12 nanoparticles and their graphene composites: a density functional theory (DFT) study. Appl Surf Sci 469:962. https://doi.org/10.1016/j.apsusc.2018.11.07910.1016/j.apsusc.2018.11.079 ↗
2. Wang CC, Weng YC, Chou TC (2007) Acetone sensor using lead foil as working electrode. Sens Actuators B Chem 122:591. https://doi.org/10.1016/j.snb.2006.07.00310.1016/j.snb.2006.07.003 ↗
3. Liu F, Chu X, Dong Y, Zhang W, Sun W, Shen L (2013) Acetone gas sensors based on graphene-ZnFe2O4 composite prepared by solvothermal method. Sens Actuators B Chem 188:469. https://doi.org/10.1016/j.snb.2013.06.06510.1016/j.snb.2013.06.065 ↗
4. Patil SB, Patil PP, More MA (2007) Acetone vapour sensing characteristics of cobalt-doped SnO2 thin films. Sens Actuators B Chem 125:126. https://doi.org/10.1016/j.snb.2007.01.04710.1016/j.snb.2007.01.047 ↗
5. Mehaney A, Ahmed AM (2020) Theoretical design of porous phononic crystal sensor for detecting CO2 pollutions in air. Phys E Low Dimens Syst Nanostruct. https://doi.org/10.1016/j.physe.2020.11435310.1016/j.physe.2020.114353 ↗
6. Ahmed AM, Mehaney A (2019) Ultra-high sensitive 1D porous silicon photonic crystal sensor based on the coupling of Tamm/Fano resonances in the mid-infrared region. Sci Rep 9:6973. https://doi.org/10.1038/s41598-019-43440-y10.1038/s41598-019-43440-y ↗
7. Dai J, Ogbeide O, Macadam N et al (2020) Printed gas sensors. Chem Soc Rev 49:1756. https://doi.org/10.1039/c9cs00459a10.1039/c9cs00459a ↗
8. Zhao J, Huo LH, Gao S, Zhao H, Zhao JG (2006) Alcohols and acetone sensing properties of SnO2 thin films deposited by dip-coating. Sens Actuators B Chem 115:460. https://doi.org/10.1016/j.snb.2005.10.02410.1016/j.snb.2005.10.024 ↗
9. Kim DH, Jang JS, Koo WT, Choi SJ, Kim SJ, Kim ID (2018) Hierarchically interconnected porosity control of catalyst-loaded WO3 nanofiber scaffold: superior acetone sensing layers for exhaled breath analysis. Sens Actuators B Chem 259:616. https://doi.org/10.1016/j.snb.2017.12.05110.1016/j.snb.2017.12.051 ↗
10. Nakate UT, Ahmad R, Patil P, Yu YT, Hahn YB (2020) Ultra thin NiO nanosheets for high performance hydrogen gas sensor device. Appl Surf Sci. https://doi.org/10.1016/j.apsusc.2019.14497110.1016/j.apsusc.2019.144971 ↗
11. Jin X, Li Y, Zhang B, Xu X, Sun G, Wang Y (2021) Temperature-dependent dual selectivity of hierarchical porous In2O3 nanospheres for sensing ethanol and TEA. Sens Actuators B Chem. https://doi.org/10.1016/j.snb.2020.12927110.1016/j.snb.2020.129271 ↗
12. Tanvir NB, Yurchenko O, Laubender E, Urban G (2017) Investigation of low temperature effects on work function based CO2 gas sensing of nanoparticulate CuO films. Sens Actuators B Chem 247:968. https://doi.org/10.1016/j.snb.2016.11.02010.1016/j.snb.2016.11.020 ↗
13. Chen Y, Qin H, Wang X, Li L, Hu J (2016) Acetone sensing properties and mechanism of nano-LaFeO3 thick-films. Sens Actuators B Chem 235:56. https://doi.org/10.1016/j.snb.2016.05.05910.1016/j.snb.2016.05.059 ↗
14. Peng Y, Si W, Li J, Crittenden J, Hao J (2015) Experimental and DFT studies on Sr-doped LaMnO3 catalysts for NOx storage and reduction. Catal Sci Technol 5:2478. https://doi.org/10.1039/c5cy00073d10.1039/c5cy00073d ↗
15. Han T, Ma S, Yun P et al (2021) Synthesis and characterization of Ho-doped SmFeO3 nanofibers with enhanced glycol sensing properties. Vacuum. https://doi.org/10.1016/j.vacuum.2021.11037810.1016/j.vacuum.2021.110378 ↗
16. Wang Z, Miao J, Zhang H, Wang D, Sun J (2020) Hollow cubic ZnSnO3 with abundant oxygen vacancies for H2S gas sensing. J Hazard Mater 391:122226. https://doi.org/10.1016/j.jhazmat.2020.12222610.1016/j.jhazmat.2020.122226 ↗
17. Guo H, Chen H, Zhang H et al (2019) Low-temperature processed yttrium-doped SrSnO3 perovskite electron transport layer for planar heterojunction perovskite solar cells with high efficiency. Nano Energy 59:1. https://doi.org/10.1016/j.nanoen.2019.01.05910.1016/j.nanoen.2019.01.059 ↗
18. Biausque G, Schuurman Y (2010) The reaction mechanism of the high temperature ammonia oxidation to nitric oxide over LaCoO3. J Catal 276:306. https://doi.org/10.1016/j.jcat.2010.09.02210.1016/j.jcat.2010.09.022 ↗
19. Lee YL, Kleis J, Rossmeisl J, Morgan D (2009) Ab initioenergetics of LaBO3 (001) (B=Mn, Fe Co, and Ni) for solid oxide fuel cell cathodes. Phys Rev B. https://doi.org/10.1103/PhysRevB.80.22410110.1103/PhysRevB.80.224101 ↗
20. Jonathan H, Reshma RR, Livia G, Yu K, Yang Y, Yang SH (2017) Perovskites in catalysis and electrocatalysis. Science 358:75110.1126/science.aam7092 ↗
21. Zhou Y, Lü Z, Li J, Xu S, Xu D, Wei B (2021) The electronic properties and structural stability of LaFeO3 oxide by niobium doping: a density functional theory study. Int J Hydrog Energy 46:9193. https://doi.org/10.1016/j.ijhydene.2020.12.20210.1016/j.ijhydene.2020.12.202 ↗
22. Li X, Zhao H, Xu N, Zhou X, Zhang C, Chen N (2009) Electrical conduction behavior of La, Co co-doped SrTiO3 perovskite as anode material for solid oxide fuel cells. Int J Hydrog Energy 34:6407. https://doi.org/10.1016/j.ijhydene.2009.05.07910.1016/j.ijhydene.2009.05.079 ↗
23. Shaban M, Rabia M, Eldakrory MG, Maree RM, Ahmed AM (2020) Efficient photoselectrochemical hydrogen production utilizing of APbI3 (A = Na, Cs, and Li) perovskites nanorods. Int J Energy Res 45:7436. https://doi.org/10.1002/er.632610.1002/er.6326 ↗
24. Balamurugan C, Song SJ, Lee DW (2018) Porous nanostructured GdFeO3 perovskite oxides and their gas response performance to NOx. Sens Actuators B Chem 272:400. https://doi.org/10.1016/j.snb.2018.05.12510.1016/j.snb.2018.05.125 ↗
25. Ghasdi M, Alamdari H (2010) CO sensitive nanocrystalline LaCoO3 perovskite sensor prepared by high energy ball milling. Sens Actuators B Chem 148:478. https://doi.org/10.1016/j.snb.2010.05.05610.1016/j.snb.2010.05.056 ↗
26. Chaudhari GN, Jagtap SV, Gedam NN, Pawar MJ, Sangawar VS (2009) Sol-gel synthesized semiconducting LaCo0.8Fe0.2O3-based powder for thick film NH3 gas sensor. Talanta 78:1136. https://doi.org/10.1016/j.talanta.2009.01.03010.1016/j.talanta.2009.01.030 ↗
27. Chen Y, Qin H, Shi C, Li L, Hu J (2015) High temperature CO2 sensing properties and mechanism of nanocrystalline LaCrO3 with rhombohedral structure: experiments and ab initio calculations. RSC Adv 5:54710. https://doi.org/10.1039/c5ra05081b10.1039/c5ra05081b ↗
28. Xie C, Zhu B, Sun Y, Song W, Xu M (2021) Effect of doping Cr on NH3 adsorption and NO oxidation over the FexOy/AC surface: a DFT-D study. J Hazard Mater 416:125798. https://doi.org/10.1016/j.jhazmat.2021.12579810.1016/j.jhazmat.2021.125798 ↗
29. Li X, Gao H (2020) Influence of Ce doping on catalytic oxidation of NO on LaCoO3 (011) surface: a DFT study. Appl Surf Sci. https://doi.org/10.1016/j.apsusc.2019.14386610.1016/j.apsusc.2019.143866 ↗
30. Wu M, Chen S, Xiang W (2020) Oxygen vacancy induced performance enhancement of toluene catalytic oxidation using LaFeO3 perovskite oxides. Chem Eng J. https://doi.org/10.1016/j.cej.2020.12410110.1016/j.cej.2020.124101 ↗
31. Choi KH, Siddiqui GU, Yang B-s, Mustafa M (2015) Synthesis of ZnSnO3 nanocubes and thin film fabrication of (ZnSnO3/PMMA) composite through electrospray deposition. J Mater Sci Mater Electron 26:5690. https://doi.org/10.1007/s10854-015-3121-110.1007/s10854-015-3121-1 ↗
32. Gou H, Gao F, Zhang J (2010) Structural identification, electronic and optical properties of ZnSnO3: first principle calculations. Comput Mater Sci 49:552. https://doi.org/10.1016/j.commatsci.2010.05.04910.1016/j.commatsci.2010.05.049 ↗
33. Honer CJ, Prosniewski MJ, Putatunda A, Singh DJ (2017) Properties of the antiferromagnetic selenite MnSeO3 and its non-magnetic analogue ZnSnO3 from first principles calculations. J Phys Condens Matter 29:405501. https://doi.org/10.1088/1361-648X/aa7f8910.1088/1361-648X/aa7f89 ↗
34. Xu J, Jia X, Lou X, Shen J (2006) One-step hydrothermal synthesis and gas sensing property of ZnSnO3 microparticles. Solid-State Electron 50:504. https://doi.org/10.1016/j.sse.2006.02.00110.1016/j.sse.2006.02.001 ↗
35. Guo W, Liu T, Yu W, Huang L, Chen Y, Wang Z (2013) Rapid selective detection of formaldehyde by hollow ZnSnO3 nanocages. Phys E Low Dimens Syst Nanostruct 48:46. https://doi.org/10.1016/j.physe.2012.11.02110.1016/j.physe.2012.11.021 ↗
36. Wadkar P, Bauskar D, Patil P (2013) High performance H2 sensor based on ZnSnO3 cubic crystallites synthesized by a hydrothermal method. Talanta 105:327. https://doi.org/10.1016/j.talanta.2012.10.05110.1016/j.talanta.2012.10.051 ↗
37. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:1116910.1103/PhysRevB.54.11169 ↗
38. Blochl PE (1994) Projector augmented-wave method. Phys Rev B Condens Matter 50:17953. https://doi.org/10.1103/physrevb.50.1795310.1103/physrevb.50.17953 ↗
39. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:386510.1103/PhysRevLett.77.3865 ↗
40. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787. https://doi.org/10.1002/jcc.2049510.1002/jcc.20495 ↗
41. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104. https://doi.org/10.1063/1.338234410.1063/1.3382344 ↗
42. Wang V, Xu N, Liu JC, Tang G, Geng WT, (2019) VASPKIT: A User-Friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code. http://arxiv.org/abs/arXiv:1908.08269
43. Habibi MH, Mardani M (2017) Synthesis and characterization of bi-component ZnSnO3/Zn2SnO4 (perovskite/spinel) nano-composites for photocatalytic degradation of Intracron Blue: Structural, opto-electronic and morphology study. J Mol Liq 238:397. https://doi.org/10.1016/j.molliq.2017.05.01110.1016/j.molliq.2017.05.011 ↗
44. Sadeghian Lemraski M, Nadimi E (2017) Acetone gas sensing mechanism on zinc oxide surfaces: a first principles calculation. Surf Sci 657:96. https://doi.org/10.1016/j.susc.2016.11.01310.1016/j.susc.2016.11.013 ↗
45. Liu X, Hu J, Cheng B, Qin H, Zhao M, Yang C (2009) First-principles study of O2 adsorption on the LaFeO3 (010) surface. Sens Actuators B Chem 139:520. https://doi.org/10.1016/j.snb.2009.03.05210.1016/j.snb.2009.03.052 ↗
46. Chen X, Tan C, Yang Q et al (2016) Ab initio study of the adsorption of small molecules on stanene. J Phys Chem C 120:13987. https://doi.org/10.1021/acs.jpcc.6b0448110.1021/acs.jpcc.6b04481 ↗
47. Singh-Miller NE, Marzari N (2009) Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles. Phys Rev B. https://doi.org/10.1103/PhysRevB.80.23540710.1103/PhysRevB.80.235407 ↗
48. Sun L, Li G, Chen W, Luo F, Hu J, Qin H (2014) Adsorption of CO on the LaCoO3 (001) surface by density functional theory calculation. Appl Surf Sci 309:128. https://doi.org/10.1016/j.apsusc.2014.04.20210.1016/j.apsusc.2014.04.202 ↗
49. Dong S, Xia L, Chen X et al (2021) Interfacial and electronic band structure optimization for the adsorption and visible-light photocatalytic activity of macroscopic ZnSnO3/graphene aerogel. Compos B Eng. https://doi.org/10.1016/j.compositesb.2021.10876510.1016/j.compositesb.2021.108765 ↗
50. Sharma A, Tomar M, Gupta V (2013) A low temperature operated NO2 gas sensor based on TeO2/SnO2 p–n heterointerface. Sens Actuators B Chem 176:875. https://doi.org/10.1016/j.snb.2012.09.02910.1016/j.snb.2012.09.029 ↗
51. Han D, Zhao M (2020) Facile and simple synthesis of novel iron oxide foam and used as acetone gas sensor with sub-ppm level. J Alloys Compd. https://doi.org/10.1016/j.jallcom.2019.15240610.1016/j.jallcom.2019.152406 ↗
52. Kohli N, Hastir A, Kumari M, Singh RC (2020) Hydrothermally synthesized heterostructures of In2O3/MWCNT as acetone gas sensor. Sens Actuator A Phys. https://doi.org/10.1016/j.sna.2020.11224010.1016/j.sna.2020.112240 ↗
53. Liu C, Zhao L, Wang B et al (2017) Acetone gas sensor based on NiO/ZnO hollow spheres: fast response and recovery, and low (ppb) detection limit. J Colloid Interface Sci 495:207. https://doi.org/10.1016/j.jcis.2017.01.10610.1016/j.jcis.2017.01.106 ↗
54. Zhang Z, Wen Z, Ye Z, Zhu L (2015) Gas sensors based on ultrathin porous Co3O4 nanosheets to detect acetone at low temperature. RSC Adv 5:59976. https://doi.org/10.1039/c5ra08536e10.1039/c5ra08536e ↗
55. Song H, Yang H, Ma X (2013) A comparative study of porous ZnO nanostructures synthesized from different zinc salts as gas sensor materials. J Alloys Compd 578:272. https://doi.org/10.1016/j.jallcom.2013.05.21110.1016/j.jallcom.2013.05.211 ↗