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2025 | OriginalPaper | Chapter

DFT Investigation of Fe-Doped Zno Monolayer for Adsorption of Toxic Gases

Authors : Bibek Chettri, Pema Rinzing Bhutia, Prasanna Karki, Kinga Gyal Bhutia, Sanat Kr. Das, Pronita Chettri, Bikash Sharma

Published in: Advances in Communication, Devices and Networking

Publisher: Springer Nature Singapore

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Abstract

Under the framework of density functional theory (DFT), computational analysis of Fe-doped ZnO as a sensing material has been presented in this paper. The electronic and adsorption properties, including charge transfer, density of states, adsorption energy, band structure, and recovery time, have been studied. The electrical activity of Fe-doped ZnO for the adsorption of H₂S and NO₂ gases has been studied. Fe–ZnO (replaced O) and Fe–ZnO (replaced Zn) were determined to have a binding energy of − 2.2 eV and − 2.6 eV, respectively, indicating that the Zn-atom replaced by the Fe atom exhibited a more stable structure. The adsorption energy for NO₂ gas (− 2.72 eV) was better than that of H₂S gas (− 0.55 eV). This means that the material is more effective in adsorbing _NO2 gas than H₂S gas. The recovery time, or the time the material took to return to its initial state after adsorption was also investigated with different temperatures for H₂S–Fe–ZnO and NO₂–Fe–ZnO. The band gap of 2.47 eV, 1.28 eV, 0.83 eV and 1.94 eV was calculated for ZnO, Fe–ZnO, H₂S–Fe–ZnO, and NO₂–Fe–ZnO, respectively. The results suggested that the material has potential for use in H₂S gas sensing applications.

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Lin L, Han L, Xie K, Hu C, Dong Z (2022) First-principles study of (Ni, Pd, Au)-embedded VS2 monolayers for adsorption of CO, H₂S, NO, NO₂ and SO₂. FlatChem 36:100421. https://doi.org/10.1016/J.FLATC.2022.100421CrossRef

Khan MAH, Rao MV, Li Q (2019) Recent advances in electrochemical sensors for detecting toxic gases: NO₂, SO₂ and H₂S. Sensors 19:905. https://doi.org/10.3390/S19040905

Karki P, Chettri B, Kunwar B, Sharma B (2022) A DFT study on sensing performance of H₂S and NO₂ gas molecules on 2D pentagonal PdSe₂. In: Proceedings of IEEE VLSI DCS 2022: 3rd IEEE conference on VLSI device, circuit and system, pp 310–313. https://doi.org/10.1109/VLSIDCS53788.2022.9811497

Wetchakun K, Samerjai T, Tamaekong N, Liewhiran C, Siriwong C, Kruefu V, Wisitsoraat A, Tuantranont A, Phanichphant S (2011) Semiconducting metal oxides as sensors for environmentally hazardous gases. Sens Actuators B Chem 160. https://doi.org/10.1016/j.snb.2011.08.032

Tamang S, Rai S, Bhujel R, Bhattacharyya NK, Swain BP, Biswas J (2023) A concise review on GO, rGO and metal oxide/rGO composites: fabrication and their supercapacitor and catalytic applications. https://doi.org/10.1016/j.jallcom.2023.169588

Xiao C, Ma Z, Sa R, Cui Z, Gao S, Du W, Sun X, Li QH (2022) Adsorption behavior of environmental gas molecules on pristine and defective MoSi₂N₄: possible application as highly sensitive and reusable gas sensors. ACS Omega 7:8706–8716. https://doi.org/10.1021/ACSOMEGA.1C06860/SUPPL_FILE/AO1C06860_SI_001.PDFCrossRef

Donarelli M, Ottaviano L (2018) 2d materials for gas sensing applications: a review on graphene oxide, MoS₂, WS₂ and phosphorene. https://doi.org/10.3390/s18113638

Franco MA, Conti PP, Andre RS, Correa DS (2022) A review on chemiresistive ZnO gas sensors. Sens Actuators Rep 4:100100. https://doi.org/10.1016/J.SNR.2022.100100CrossRef

Lalmuanchhana LB, Tiwari RC, Lalhriatzuala MR (2022) Transition metal decorated ZnO monolayer for CO and NO sensing: a DFT + U study with vdW correction. Appl Surf Sci 604. https://doi.org/10.1016/j.apsusc.2022.154570

10.

Leonardi SG (2017) Two-dimensional zinc oxide nanostructures for gas sensor applications. Chemosensors 5:17. https://doi.org/10.3390/CHEMOSENSORS5020017

11.

Kumar R, Al-Dossary O, Kumar G, Umar A (2015) Zinc oxide nanostructures for NO₂ gas–sensor applications: a review. https://doi.org/10.1007/s40820-014-0023-3

12.

Chettri B, Karki P, Chettri P, Das SK, Kunwar B, Sharma B (2023) Enhanced adsorption and sensitivity for SF6 decomposition gas detection on penta PdSe₂ monolayer: a density functional theory investigation with van der Waals correction. Mater Today Commun 37:107019. https://doi.org/10.1016/j.mtcomm.2023.107019

13.

Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov PA, Vej-Hansen UG, Lee ME, Chill ST, Rasmussen F, Penazzi G, Corsetti F, Ojanperä A, Jensen K, Palsgaard MLN, Martinez U, Blom A, Brandbyge M, Stokbro K (2020) QuantumATK: an integrated platform of electronic and atomic-scale modelling tools. J Phys Condens Matter 32. https://doi.org/10.1088/1361-648X/ab4007

14.

Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865CrossRef

15.

Chettri B, Patra PK, Lalmuanchhana L, Verma S, Rao BK, Verma ML, Thakur V, Kumar N, Hieu NN, Rai DP (2021) Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: a density functional theory study. Int J Quantum Chem 121. https://doi.org/10.1002/qua.26680

16.

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/10.1063/1.3382344CrossRef

17.

Chettri B, Thapa A, Das S, Chettri P, Sharma B (2022) First principle insight into co-doped MoS₂ for sensing NH₃ and CH₄. Fact Univ Ser Electron Energet 35:43–59. https://doi.org/10.2298/fuee2201043cCrossRef

18.

Chettri B, Thapa A, Das SK, Chettri P, Sharma B (2021) Computational study of adsorption behavior of CH₄N₂O and CH₃OH on Fe decorated MoS₂ monolayer. Solid State Electron Lett 3:32–41. https://doi.org/10.1016/j.ssel.2021.12.002CrossRef

19.

Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+U study. Phys Rev B 57:1505. https://doi.org/10.1103/PhysRevB.57.1505CrossRef

20.

Chen L, Li S, Cui Y, Xiong Z, Luo H, Gao Y (2019) Manipulating the electronic and magnetic properties of ZnO monolayer by noble metal adsorption: a first-principles calculations. Appl Surf Sci 479:440–448. https://doi.org/10.1016/J.APSUSC.2019.02.129CrossRef

21.

Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–5192. https://doi.org/10.1103/PhysRevB.13.5188MathSciNetCrossRef

22.

Chhetri D, Pokhrel S, Chettri B, Karki P, Chettri P, Das SK, Sharma B (2023) DFT modeling of a MoS₂ monolayer for C₆H₁₂ and C₄H₈O detection in lung cancer. In: 2023 IEEE devices for integrated circuit (DevIC). IEEE, pp 542–545. https://doi.org/10.1109/DevIC57758.2023.10134805

23.

Karki P, Chettri B, Chettri P, Das SK, Sharma B (2022) Computation study of WSe₂ monolayer for biomarker in lung cancer. In: 2022 IEEE international conference of electron devices society Kolkata chapter (EDKCON). IEEE, pp 371–374. https://doi.org/10.1109/EDKCON56221.2022.10032891

24.

Chettri S, Sharma S, Chettri B, Karki P, Chettri P, Das SK, Sharma B (2023) Investigation of phosphorene’s sensing behaviour towards SO₂F₂ and SOF₂ gases: a DFT study. Presented at the. https://doi.org/10.1007/978-981-99-1983-3_3

Title: DFT Investigation of Fe-Doped Zno Monolayer for Adsorption of Toxic Gases
Authors: Bibek Chettri
Pema Rinzing Bhutia
Prasanna Karki
Kinga Gyal Bhutia
Sanat Kr. Das
Pronita Chettri
Bikash Sharma
Publisher: Springer Nature Singapore
Book: Advances in Communication, Devices and Networking
Print ISBN: 978-981-9764-64-8

Electronic ISBN: 978-981-9764-65-5

Copyright Year: 2025
DOI: https://doi.org/10.1007/978-981-97-6465-5_4

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