Using density functional theory, the effect of nickel decoration of (8,0) single-wall carbon nanotube (SWCNT) has been investigated on improving its sensing properties to methane. Since gas sensors are mainly used in the air environment, all simulations have been performed by considering ambient oxygen as one of the gases in the air. The results show that nickel decoration significantly increases the adsorption energy of methane on the carbon nanotube. The bandgap and work function of the Ni-SWCNT are significantly changed after methane adsorption, which indicates the potential of this metal to improve the sensory properties of carbon nanotubes relative to methane. Investigation of methane adsorption on nickel decorated SWCNT considering the effect of ambient oxygen shows that, while methane adsorption on Ni-SWCNT can reduce the bandgap and work function by 32% and 2.36% respectively, these values are reduced to 16.66 % and 2.34% by considering the effect of ambient oxygen. A comparison of the results shows that nickel decoration of SWCNT has more improvement in the sensory properties of SWCNT to methane gas in the vacuum-based environment rather than air atmosphere. The results also clearly indicate the importance of considering ambient oxygen in the simulation of carbon nanotube-based gas sensors.
[1] M. van den Bossche, N.T. Rose, S.F.J. De Wekker, Potential of a low-cost gas sensor for atmospheric methane monitoring, Sensors and Actuators B: Chemical238 (2017) 501-509. https://doi.org/10.1016/j.snb.2016.07.092
[2] S. Iijima, T. Ichihashi, Single-shell carbon nanotubes of 1-nm diameter, nature363 (1993) 603-605.https://doi.org/10.1038/363603a0
[3] P. Liu, J. Liang, R. Xue, Q. Du, M. Jiang, Ruthenium decorated boron-doped carbon nanotube for hydrogen storage: A first-principle study, International Journal of Hydrogen Energy44 (2019) 27853-27861.https://doi.org/10.1016/j.ijhydene.2019.09.019
[5] M. Mohan, V.K. Sharma, E.A. Kumar, V. Gayathri, Hydrogen storage in carbon materials—A review, Energy Storage1 (2019) e35. https://doi.org/10.1002/est2.35
[6] M. Han, J.K. Kim, J. Lee, H.K. An, J.P. Yun, S.-W. Kang, D. Jung, Room-temperature hydrogen-gas sensor based on carbon nanotube yarn, Journal of nanoscience and nanotechnology20 (2020) 4011-4014.https://doi.org/10.1166/jnn.2020.17607
[7] M.N. Norizan, M.H. Moklis, S.Z.N. Demon, N.A. Halim, A. Samsuri, I.S. Mohamad, V.F. Knight, N. Abdullah, Carbon nanotubes: functionalisation and their application in chemical sensors, RSC Advances10 (2020) 43704-43732.https://doi.org/10.1039/D0RA09438B
[9] A.A. Kuznetzov, S.B. Lee, M. Zhang, R.H. Baughman, A.A. Zakhidov, Electron field emission from transparent multiwalled carbon nanotube sheets for inverted field emission displays, Carbon48 (2010) 41-46.https://doi.org/10.1016/j.carbon.2009.08.009
[11] P.B. Agarwal, B. Alam, D.S. Sharma, S. Sharma, S. Mandal, A. Agarwal, Flexible NO2 gas sensor based on single-walled carbon nanotubes on polytetrafluoroethylene substrates, Flexible and Printed Electronics3 (2018) 035001.https://doi.org/10.1088/20588585/aacc8f
[13] S. Kumar, V. Pavelyev, P. Mishra, N. Tripathi, A review on сhemiresistive gas sensors based on carbon nanotubes: device and technology transformation, Sensors and Actuators A: Physical283 (2018) 174-186.https://doi.org/10.1016/j.sna.2018.09.061
[14] A. Abdelhalim, M. Winkler, F. Loghin, C. Zeiser, P. Lugli, A. Abdellah, Highly sensitive and selective carbon nanotube-based gas sensor arrays functionalized with different metallic nanoparticles, Sensors and Actuators B: Chemical220 (2015) 1288-1296.https://doi.org/10.1016/j.snb.2015.06.138
[15] J. Casanova-Cháfer, E. Navarrete, X. Noirfalise, P. Umek, C. Bittencourt, E. Llobet, Gas sensing with iridium oxide nanoparticle decorated carbon nanotubes, Sensors19 (2019) 113.https://doi.org/10.3390/s19010113
[16] A. Shalabi, M. Assem, S.A. Aal, K. Soliman, Magnetic and binding properties of Co-doped single-walled carbon nanotubes: a first principles study, Journal of Nanoparticle Research14 (2012). https://doi.org/10.1007/s11051-012-0892-7
[17] F.K. Fotooh, M. Nayeri, Methane adsorption on the surface of metal (Fe, Ni, Pd) decorated SWCNT: A density functional theory (DFT) study, Surface Science713 (2021) 121913.https://doi.org/10.1016/j.susc.2021.121913
[18] S.-I. Moon, K.-K. Paek, Y.-H. Lee, H.-K. Park, J.-K. Kim, S.-W. Kim, B.-K. Ju, Bias-heating recovery of MWCNT gas sensor, Materials Letters62 (2008) 2422-2425.https://doi.org/10.1016/j.matlet.2007.12.027
[19] I. Sayago, H. Santos, M.C. Horrillo, M. Aleixandre, M.J. Fernández, E. Terrado, I. Tacchini, R. Aroz, W.K. Maser, A.M. Benito, Carbon nanotube networks as gas sensors for NO2 detection, Talanta77 (2008) 758-764.https://doi.org/10.1016/j.talanta.2008.07.025
[20] P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, Journal of physics: Condensed matter21 (2009) 395502.https://doi.org/10.1088/09538984/21/39/395502
[22] S. Grimme, Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction, Journal of computational chemistry27 (2006) 1787-1799. https://doi.org/10.1002/jcc.20495
Karami Horastani, Z., & Dabiri, E. (2022). Investigation of methane sensing properties of (0,8) single wall carbon nanotube decorated with nickel atoms in the presence of ambient oxygen. Journal of Research on Many-body Systems, 12(1), 77-88. doi: 10.22055/jrmbs.2022.17345
MLA
Zahra Karami Horastani; Esmaeil Dabiri. "Investigation of methane sensing properties of (0,8) single wall carbon nanotube decorated with nickel atoms in the presence of ambient oxygen". Journal of Research on Many-body Systems, 12, 1, 2022, 77-88. doi: 10.22055/jrmbs.2022.17345
HARVARD
Karami Horastani, Z., Dabiri, E. (2022). 'Investigation of methane sensing properties of (0,8) single wall carbon nanotube decorated with nickel atoms in the presence of ambient oxygen', Journal of Research on Many-body Systems, 12(1), pp. 77-88. doi: 10.22055/jrmbs.2022.17345
VANCOUVER
Karami Horastani, Z., Dabiri, E. Investigation of methane sensing properties of (0,8) single wall carbon nanotube decorated with nickel atoms in the presence of ambient oxygen. Journal of Research on Many-body Systems, 2022; 12(1): 77-88. doi: 10.22055/jrmbs.2022.17345
)