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DFT calculation on p-xylene sensing mechanism of (C4H9NH3)2PbI4 single crystal based on physisorption

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Abstract

P-xylene (p-C8H10) is extremely harmful and dangerous to human health due to high toxicity and strong carcinogenicity. Exploring sensitive material to effectively detect p-xylene is of importance. In this paper, perovskite single crystal (C4H9NH3)2PbI4 has been successfully synthesized via solution method. The obtained product was analyzed by single crystal X-ray diffraction. With the space group Pbca, orthorhombic (C4H9NH3)2PbI4 layered perovskite structure consists of an extended two-dimensional network of corner-sharing PbI6 octahedron. Single layer perovskite sheets of distorted PbI6 octahedron alternated with protonated n-butylammonium cation bilayers, which offers many advantages and provides the possibility of forming a gas sensor device based on the change of resistances. Density functional theory (DFT) simulations regarding the adsorption energy revealed that this organic–inorganic hybrid perovskite compound has excellent selectivity toward p-xylene compared with other gases including C2H5OH, C6H6, CH2Cl2, HCHO, CH3COCH3 and C7H8. The calculation of electron density, density of states and electron density difference showed the sensing mechanism of p-C8H10 is mainly derived from physical adsorption–desorption in view of electron transfer.

Graphic abstract

For organic–inorganic hybrid perovskite (C4H9NH3)2PbI4, single layer perovskite sheets of distorted PbI6 octahedron alternated with protonated n-butylammonium cation bilayers (a), which offers many advantages and provides the possibility of forming a gas sensor device based on the change of resistances. Electron density difference calculation shows that adsorption of p-xylene molecule has an obvious effect on the electron distribution of (C4H9NH3)2PbI4, results in electrically polarization as a local manner (b).

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References

  1. Lv C, Zhang TA, Dou ZH, Zhao QY. Numerical simulation of preparation of ultrafine cerium oxides using jet-flow pyrolysis. Rare Met. 2019;38(12):1160.

    Article  CAS  Google Scholar 

  2. Jiang WH, Meng LL, Zhang SF, Chuai XH, Zhou ZJ, Hu CH, Sun P, Liu FM, Yan X, Lu GY. Design of highly sensitive and selective xylene gas sensor based on Ni-doped MoO3 nano-pompon. Sens Actuators B. 2019;299:126888.

    Article  CAS  Google Scholar 

  3. Kim TH, Jeong SY, Moon YK, Lee JH. Dual-mode gas sensor for ultrasensitive and highly selective detection of xylene and toluene using Nb-doped NiO hollow spheres. Sens Actuators B. 2019;301:127140.

    Article  CAS  Google Scholar 

  4. Gao HY, Guo J, Li YW, Xie CL, Li X, Liu L, Chen Y, Sun P, Liu FM, Yan X, Liu FM, Lu GY. Highly selective and sensitive xylene gas sensor fabricated from NiO/NiCr2O4 p-p nanoparticles. Sens Actuators B. 2019;284:305.

    Article  CAS  Google Scholar 

  5. Zhang YQ, Sun YM, Liu JQ, Guo P, Cai ZY, Wang JJ. Polymer-infiltrated SiO2 inverse opal photonic crystals for colorimetrically selective detection of xylene vapors. Sens Actuators B. 2019;291:67.

    Article  CAS  Google Scholar 

  6. Singha N, Neogi S, Pramanik B, Das S, Dasgupta A, Ghosh R, Das D. Ultrafast, highly sensitive, and selective detection of p-xylene at room temperature by peptide-hydrogel-based composite material. ACS Appl Polym Mater. 2019;1(9):2267.

    Article  CAS  Google Scholar 

  7. Shi Q, Gonçalves JC, Ferreira FPA, Rodrigues EA. Simulated moving bed reactor for p-xylene production: modeling, simulation, and optimization. Chem Eng Sci. 2020;225:115802.

    Article  CAS  Google Scholar 

  8. Huang JJ, Han X, Yang S, Cao YY, Yuan C, Liu Y, Wang JG, Cui Y. Microporous 3D covalent organic frameworks for liquid chromatographic separation of xylene isomers and ethylbenzene. J Am Chem Soc. 2019;141(22):8996.

    Article  CAS  Google Scholar 

  9. Gu ZY, Yan XP. Metal-organic framework MIL-101 for high-resolution gas-chromatographic separation of xylene isomers and ethylbenzene. Angew Chem Int Ed. 2010;49(8):1477.

    Article  CAS  Google Scholar 

  10. Zhu MP, Zhou KB, Sun XD, Zhao ZX, Tong ZF, Zhao ZX. Hydrophobic N-doped porous biocarbon from dopamine for high selective adsorption of p-xylene under humid conditions. Chem Eng J. 2017;317:660.

    Article  CAS  Google Scholar 

  11. Zhao LY, Qin XJ, Hou XM, Li YH, Zhang K, Gong W, Nie JS, Wang T. Research on determination of BTEX in human whole blood using purge and trap-gas chromatography-mass spectrometry combined with isotope internal standard. Microchem J. 2019;145:308.

    Article  CAS  Google Scholar 

  12. Dupont L, Do HQ, Capriolo G, Konnov AA, Bakali AE. Experimental and kinetic modeling study of para-xylene chemistry in laminar premixed flames. Fuel. 2019;239:814.

    Article  CAS  Google Scholar 

  13. Yao BC, Wu Y, Yu CB, He JR, Rao YJ, Gong Y, Fu F, Chen YF, Li YR. Partially reduced grapheme oxide based FRET on fiber-optic interferometer for biochemical detection. Sci Rep. 2016;6:23706.

    Article  CAS  Google Scholar 

  14. Qu FD, Shang WN, Wang DT, Du SY, Thomas TJ, Ruan SP, Yang MH. Coordination polymer-derived multishelled mixed Ni-Co oxide microspheres for robust and selective detection of xylene. ACS Appl Mater Interfaces. 2018;10(17):15314.

    Article  CAS  Google Scholar 

  15. Shen Z, Zhang XD, Ma XH, Mi RN, Chen Y, Ruan SP. The significant improvement for BTX (benzene, toluene and xylene) sensing performance based on Au-decorated hierarchical ZnO porous rose-like architectures. Sens Actuators B. 2018;262:86.

    Article  CAS  Google Scholar 

  16. Guo J, Li YW, Jiang B, Gao HY, Wang TS, Sun P, Liu FM, Yan X, Liang XS, Gao Y, Zhao J, Lu GY. Xylene gas sensing properties of hydrothermal synthesized SnO2-Co3O4 microstructure. Sens Actuators B. 2020;310:127780.

    Article  CAS  Google Scholar 

  17. Lee CS, Li HY, Kim BY, Jo YM, Byun HG, Hwang IS, Abdel-Hady F, Wazzan AA, Lee JH. Discriminative detection of indoor volatile organic compounds using a sensor array based on pure and Fe-doped In2O3 nanofibers. Sens Actuators B. 2019;285:193.

    Article  CAS  Google Scholar 

  18. Gao HY, Yu Q, Zhang SF, Wang TS, Sun P, Lu HY, Liu FM, Yan X, Liu FM, Liang XS, Gao Y, Lu GY. Nanosheet-assembled NiO microspheres modified by Sn2+ ions isovalent interstitial doping for xylene gas sensors. Sens Actuators B. 2018;269:210.

    Article  CAS  Google Scholar 

  19. Li X, Jiang DS, Fan YZ, Zhang N, Liu CX, Adimi S, Zhou JR, Wen SP, Ruan SP. The effect of Zr-doping on improving the sensitivity and selectivity of the one-dimensional α-MoO3 based xylene gas sensor. Inorg Chem Front. 2020;7(8):1704.

    Article  CAS  Google Scholar 

  20. Tu HL, Zhao HB, Wei F, Zhang QZ, Fan YY, Du J. Research progress in advanced sensing materials and related devices. Chin J Rare Met. 2019;43(1):1.

    Google Scholar 

  21. Zhu MY, Zhang LX, Yin J, Chen JJ, Bie LJ. Physisorption induced p-xylene gas-sensing performance of (C4H9NH3)2PbI4 layered perovskite. Sens Actuators B. 2019;282:659.

    Article  CAS  Google Scholar 

  22. Yu CJ, Jong UG, Ri MH, Ri GC, Pae YH. Electronic structure and photoabsorption property of pseudocubic perovskites CH3NH3PbX3 (X = I, Br) including van der Waals interaction. J Mater Sci. 2016;51:9849.

    Article  CAS  Google Scholar 

  23. Qian JY, Xu B, Tian WJ. A comprehensive theoretical study of halide perovskites ABX3. Org Electron. 2016;37:61.

    Article  CAS  Google Scholar 

  24. Ghebouli MA, Ghebouli B, Fatmi M. First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite. Phys B. 2011;406(9):1837.

    Article  CAS  Google Scholar 

  25. Mitzi DB. Templating and structural engineering in organic-inorganic perovskites. J Chem Soc, Dalton Trans. 2001;1(1):1.

    Article  Google Scholar 

  26. Zhu MY, Zhang LX, Yin J, Chen JJ, Bie LJ. Ppt-level benzene detection and gas sensing mechanism using (C4H9NH3)2PbI2Br2 organic-inorganic layered perovskite. Inorg Chem Front. 2018;5(12):3046.

    Article  CAS  Google Scholar 

  27. Kaneti YV, Zhang ZJ, Yue J, Zakaria QMD, Chen CY, Jiang XC, Yu AB. Crystal plane-dependent gas-sensing properties of zinc oxide nanostructures: experimental and theoretical studies. Phys Chem Chem Phys. 2014;16(23):11471.

    Article  CAS  Google Scholar 

  28. Dai JY, Yuan JM, Giannozzi P. Gas adsorption on graphene doped with B, N, Al, and S: a theoretical study. Appl Phys Lett. 2009;95(23):232105.

    Article  Google Scholar 

  29. Zhao Q, Nardelli MB, Lu W, Bernholc J. Carbon nanotube-metal cluster composites: a new road to chemical sensors? Nano Lett. 2005;5(5):847.

    Article  CAS  Google Scholar 

  30. Zhang XX, Zhang JB, Li RH, Liao YF. Application of hydroxylated single-walled carbon nanotubes for the detection of C2H2 gases in transformer oil. J Comput Theor Nanosci. 2013;10(2):399.

    Article  CAS  Google Scholar 

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Acknowledgements

This study was financially supported by the Natural Science Foundation of Hebei (Nos. F2020202027 and F2020202067), the Major National Science and Technology Special Projects (No. 2016ZX02301003-004-007), the National Natural Science Foundation of China (No. 21271139) and the Natural Science Foundation of Tianjin (No.17JCTPJC54500).

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Authors and Affiliations

  1. School of Electronics and Information Engineering, Tianjin Key Laboratory of Electronic Materials and Devices, Hebei University of Technology, Tianjin, 300401, China

    Meng-Ya Zhu, Xue-Li Yang, Guang-Ze Hui & Guo-Feng Pan

  2. School of Materials Science and Engineering, Tianjin Key Laboratory for Photoelectric Materials and Devices, Tianjin University of Technology, Tianjin, 300384, China

    Meng-Ya Zhu & Li-Jian Bie

  3. School of Artificial Intelligence, Hebei University of Technology, Tianjin, 300401, China

    Ping He

  4. School of Materials Science and Engineering, Hebei University of Technology, Tianjin, 300130, China

    Cheng-Chun Tang

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  1. Meng-Ya Zhu
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  2. Ping He
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Correspondence to Guo-Feng Pan or Li-Jian Bie.

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Zhu, MY., He, P., Yang, XL. et al. DFT calculation on p-xylene sensing mechanism of (C4H9NH3)2PbI4 single crystal based on physisorption. Rare Met. 40, 1571–1577 (2021). https://doi.org/10.1007/s12598-020-01606-y

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  • DOI: https://doi.org/10.1007/s12598-020-01606-y

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