Effect the concentration of NH3 gas adsorbed on the graphene sheet on the electrical and thermal properties: A theoretical study

Al-Alousi, Ferdows M.

doi:10.37652/juaps.2023.178874

	Effect the concentration of NH3 gas adsorbed on the graphene sheet on the electrical and thermal properties: A theoretical study
Journal of University of Anbar for Pure Science
Volume 17, Issue 1, June 2023, Pages 129-136 PDF (871.08 K)
Document Type: Research Paper
DOI: 10.37652/juaps.2023.178874
Author
Ferdows M. Al-Alousi^*
Department of Physics, College of Science, University Of Anbar, Anbar,Iraq.
Abstract
To differentiate the potential of graphene sensors, research into how the grafted particles interact with the graphene sheet is essential. We employed calculations based on the "density functional theory DFT,”to analyze the characteristics of native and Pt-grafted graphene sheets with NH₃gasadsorption on their surface. Our goal is to determine how will the material may serve as a gas sensor. Increased charge transfer was seen after NH₃ gas molecules were adsorbed on the surface of Pt-decorated graphene that was significantly larger, smaller intermolecular distance, and had higher orbital hybridization as compared to virgin graphene. also, that they showed excellent sensitivity to ammonia (NH₃) at room temperatures.
Keywords
2D materials; Gas sensor; DFT; Graphene doped Pt
Supplementary Files 13 Phys.doi.pdf
References
Pourjavadi, Z. M. Tehrani, and S. Jokar, “Functionalized mesoporous silica-coated magnetic graphene oxide by polyglycerol-g-polycaprolactone with pH-responsive behavior: Designed for targeted and controlled doxorubicin delivery,” Journal of Industrial and Engineering Chemistry, vol. 28, pp. 45–53, Aug. 2015, doi: 10.1016/j.jiec.2015.01.021. [2] M. Gautam and A. H. Jayatissa, “Graphene based field effect transistor for the detection of ammonia,” J Appl Phys, vol. 112, no. 6, Sep. 2012, doi: 10.1063/1.4752272. [3] J. Wang et al., “Dielectrophoresis of graphene oxide nanostructures for hydrogen gas sensor at room temperature,” Sens Actuators B Chem, vol. 194, pp. 296–302, Apr. 2014, doi: 10.1016/j.snb.2013.12.009. [4] S. Choi, D. K. Hwang, and H. S. Lee, “Thermal properties in strong hydrogen bonding systems composed of poly(Vinyl alcohol), polyethyleneimine, and graphene oxide,” Carbon Letters, vol. 15, no. 4, pp. 282–289, Oct. 2014, doi: 10.5714/CL.2014.15.4.282. [5] V. Georgakilas et al., “Functionalization of graphene: Covalent and non-covalent approaches, derivatives and applications,” Chemical Reviews, vol. 112, no. 11. pp. 6156–6214, Nov. 14, 2012. doi: 10.1021/cr3000412. [6] D. Chen, H. Feng, and J. Li, “Graphene oxide: Preparation, functionalization, and electrochemical applications,” Chemical Reviews, vol. 112, no. 11. pp. 6027–6053, Nov. 14, 2012. doi: 10.1021/cr300115g. [7] S. Han, D. Wu, S. Li, F. Zhang, and X. Feng, “Porous graphene materials for advanced electrochemical energy storage and conversion devices,” Advanced Materials, vol. 26, no. 6, pp. 849–864, Feb. 2014, doi: 10.1002/adma.201303115. [8] A. S. Rad, H. Pazoki, S. Mohseni, D. Zareyee, and M. Peyravi, “Surface study of platinum decorated graphene towards adsorption of NH3 and CH4,” Mater Chem Phys, vol. 182, pp. 32–38, Oct. 2016, doi: 10.1016/j.matchemphys.2016.07.002. [9] U. N. Maiti et al., “25th anniversary article: Chemically modified/doped carbon nanotubes & graphene for optimized nanostructures & nanodevices,” Advanced Materials, vol. 26, no. 1. pp. 40–67, Jan. 08, 2014. doi: 10.1002/adma.201303265. [10] F. Niu, Z. W. Shao, L. M. Tao, and Y. Ding, “Covalent triazine-based frameworks for NH3 gas sensing at room temperature,” Sens Actuators B Chem, vol. 321, Oct. 2020, doi: 10.1016/j.snb.2020.128513. [11] H. Ren, Y. Zhou, Y. Wang, Y. Ou, C. Gao, and Y. Guo, “One-step co-precipitation method to construct SnO quantum dots modified black phosphorus nanosheets for room-temperature trace NH3 sensing,” Sens Actuators B Chem, vol. 365, Aug. 2022, doi: 10.1016/j.snb.2022.131910. [12] N. M. R. Peres, “Colloquium: The transport properties of graphene: An introduction,” Jul. 2010, doi: 10.1103/RevModPhys.82.2673. [13] N. O. Weiss et al., “Graphene: An emerging electronic material,” Advanced Materials, vol. 24, no. 43. pp. 5782–5825, Nov. 14, 2012. doi: 10.1002/adma.201201482. [14] A. Almeshal, A. A. Al-Jobory, and Z. Y. Mijbil, “Precise control of single-phenanthrene junction’s conductance,” J Comput Electron, vol. 21, no. 1, pp. 71–79, Feb. 2022, doi: 10.1007/s10825-021-01844-y. [15] S. Z. N. Demon et al., “Graphene-based materials in gas sensor applications: A review,” Sensors and Materials, vol. 32, no. 2. M Y U Scientific Publishing Division, pp. 759–777, Feb. 01, 2020. doi: 10.18494/SAM.2020.2492. [16] J. Ferrer et al., “GOLLUM: A next-generation simulation tool for electron, thermal and spin transport,” New J Phys, vol. 16, Sep. 2014, doi: 10.1088/1367-2630/16/9/093029. [17] L. J. O’Driscoll et al., “Carbazole-Based Tetrapodal Anchor Groups for Gold Surfaces: Synthesis and Conductance Properties,” Angewandte Chemie - International Edition, vol. 59, no. 2, pp. 882–889, Jan. 2020, doi: 10.1002/anie.201911652. [18] J. M. Soler et al., “The Siesta method for ab initio order-N materials simulation,” 2001. [19] A. Ismael et al., “Molecular-scale thermoelectricity: As simple as ‘ABC,’” Nanoscale Adv, vol. 2, no. 11, pp. 5329–5334, Nov. 2020, doi: 10.1039/d0na00772b. [20] A. Al-Jobory and Z. Y. Mijbil, “Mach-Zehnder quantum interference rules in hydrocarbons with substituents,” Karbala International Journal of Modern Science, vol. 7, no. 1, 2021, doi: 10.33640/2405-609X.2517. [21] A. A. Al-Jobory, Z. Y. Mijbil, and M. Noori, “Tuning electrical conductance of molecular junctions via multipath Ru-based metal complex wire,” Indian Journal of Physics, vol. 94, no. 8, pp. 1189–1194, Aug. 2020, doi: 10.1007/s12648-019-01560-1. [22] H. Fu et al., “Zinc oxide nanoparticle incorporated graphene oxide as sensing coating for interferometric optical microfiber for ammonia gas detection,” Sens Actuators B Chem, vol. 254, pp. 239–247, 2018, doi: 10.1016/j.snb.2017.06.067. [23] O. K. Varghese, D. Gong, W. R. Dreschel, K. G. Ong, and C. A. Grimes, “Ammonia detection using nanoporous alumina resistive and surface acoustic wave sensors,” Sens Actuators B Chem, vol. 94, no. 1, pp. 27–35, Aug. 2003, doi: 10.1016/S0925-4005(03)00252-1. [24] O. Leenaerts, B. Partoens, and F. M. Peeters, “Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study,” Oct. 2007, doi: 10.1103/PhysRevB.77.125416. [25] E. C. Mattson et al., “Exploring adsorption and reactivity of NH3 on reduced graphene oxide,” Journal of Physical Chemistry C, vol. 117, no. 20, pp. 10698–10707, May 2013, doi: 10.1021/jp3122853. [26] A. R. Cadore et al., “Enhancing the response of NH3 graphene-sensors by using devices with different graphene-substrate distances,” Sens Actuators B Chem, vol. 266, pp. 438–446, Aug. 2018, doi: 10.1016/j.snb.2018.03.164. [27] Z. Y. Mijbil and A. A. Al-Jobory, “Tuning the Length-Dependent Conductance of Thiophene and Furan’s Derivatives Via Connectivity,” J Electron Mater, vol. 49, no. 12, pp. 7457–7463, Dec. 2020, doi: 10.1007/s11664-020-08496-x. [28] X. Wang et al., “Optimised power harvesting by controlling the pressure applied to molecular junctions,” Chem Sci, vol. 12, no. 14, pp. 5230–5235, Apr. 2021, doi: 10.1039/d1sc00672j. [29] E. N. Almutib, “Quantum and Classical Dynamics of Molecular Scale Structures,” 2016. [30] Ashraf A, Herbert JM, Muhammad S, Farooqi BA, Farooq U, Salman M, et al. Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites. ACS Omega 2022;7:2260–74. https://doi.org/10.1021/acsomega.1c05863 [31] J. B. Bult, R. Crisp, C. L. Perkins, and J. L. Blackburn, “Role of dopants in long-range charge carrier transport for p-type and n-type graphene transparent conducting thin films,” ACS Nano, vol. 7, no. 8, pp. 7251–7261, Aug. 2013, doi: 10.1021/nn402673z. [32] Philip Wong HS, Akinwande D. Carbon nanotube and graphene device physics. vol. 9780521519052. Cambridge University Press; 2010. https://doi.org/10.1017/CBO9780511778124. [33] A. A. Al-Jobory and M. D. Noori, “Electrical and thermal properties of GaAs1−x Px2D-nanostructures,” European Physical Journal D, vol. 73, no. 10, Oct. 2019, doi: 10.1140/epjd/e2019-100033-8. [34] S. Nawaf, A. K. Ibrahim, A. A. Al-Jobory, and others, “Electronic structure and optical properties of Fe-doped TiO2 by ab initio calculations,” International Journal of Modern Physics C (IJMPC), vol. 34, no. 02, pp. 1–9, 2023. [35] A. A. Al-Jobory and M. D. Noori, “Thermoelectric Properties of Metallocene Derivative Single-Molecule Junctions,” J Electron Mater, vol. 49, no. 9, pp. 5455–5459, Sep. 2020, doi: 10.1007/s11664-020-08279-4. [36] M. Kadhim Abed Al-Khaykanee, “Quantum Theory of Electronic and Thermal Transport through Nano-scale and Single-Molecule Devices,” 2018. [37] S. Ma, J. Chen, L. Wang, and Z. Jiao, “First-principles insight into hydrogen adsorption over Co4 anchored on defective graphene,” Appl Surf Sci, vol. 504, Feb. 2020, doi: 10.1016/j.apsusc.2019.144413.
Statistics Article View: 863 PDF Download: 332