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Citation: Zhi-Wen ZENG, Xiang LI, Fu-Xing ZHANG, Meysam NAJAFI. Study of Mechanisms of CO and NO2 Oxidation on Zn–CNT (6, 0) and Zn–BNNT (6, 0), Mn–B38N38 and Mn–C76[J]. Chinese Journal of Structural Chemistry, ;2020, 39(1): 41-47. doi: 10.14102/j.cnki.0254-5861.2011-2461 shu

Study of Mechanisms of CO and NO2 Oxidation on Zn–CNT (6, 0) and Zn–BNNT (6, 0), Mn–B38N38 and Mn–C76

  • a.

    Department of Basic Courses, Hunan Polytechnic of Environment and Biology, Hengyang 421005, China

  • b.

    Department of Medical and Technical, Hunan Polytechnic of Environment and Biology, Hengyang 421005, China

  • c.

    Department of Chemistry and Material Science, Hengyang Normal University, Hengyang 421008, China

  • d.

    Medical Biology Research Center, Health Technology Institute, Kermanshah University of Medical Sciences, Kermanshah 67149-67346, Iran

  • Corresponding author: Zhi-Wen ZENG, aichayu520@163.com Meysam NAJAFI, iau.mnajafi@yahoo.com
  • Received Date: 17 May 2019
    Accepted Date: 20 November 2019

    Fund Project: The Innovation Platform Open Foundation for Colleges and Universities of Hunan Province – Synthesis, Structure and Performance of Metal Ions Fluorescent Probes Based on Complex ones GN19K02

Figures(3)

  • The abilities and performances of Mn–C76, Mn–B38N38, Zn–CNT (6, 0) and Zn–BNNT (6, 0) to the oxidation of NO2 and CO are investigated. The oxidation reactions of NO2 and CO through the Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms by theoretical methods are examined. The most stable intermediates of oxidation reactions of NO2 and CO on Mn–C76, Mn–B38N38, Zn–CNT (6, 0) and Zn–BNNT (6, 0) are obtained from thermodynamics view point. In the LH pathway, Mn–C76, Mn–B38N38, Zn–CNT (6, 0) and Zn–BNNT (6, 0) catalysts are deactivated via the second NO2 and CO molecules. In the ER pathway, the second NO3 and CO2 molecules are separated. Finally, the Mn–C76, Mn–B38N38, Zn–CNT (6, 0) and Zn–BNNT (6, 0) are proposed to oxidize NO2 and CO molecules with high performances at room temperature.
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    1. [1]

      Sharifian, S.; Harasek, M.; Haddadi, B. Simulation of membrane gas separation process using aspen plus@V8.6. Chem. Prod. Proc. Mod. 2016, 11, 67–72.

    2. [2]

      Sharifian, S.; Harasek, M. Dynamic simulation of hydrogen generation from renewable energy sources. Chem. Engin. Trans. 2015, 45, 409–414.

    3. [3]

      Sharifian, S.; Asasian Kolur, N.; Harasek, M. Transient simulation and modeling of photovoltaic-PEM water electrolysis. Energy Sour. 2019, 1, 1–11.

    4. [4]

      Ho, K.; Hung, W. An amperometric NO2 gas sensor based on Pt/Na on electrode. Sen. Actuat. B: Chem. 2001, 79, 11–16.  doi: 10.1016/S0925-4005(01)00782-1

    5. [5]

      Yang, J. C.; Dutta, P. K. High temperature potentiometric NO2 sensor with asymmetric sensing and reference Pt electrodes. Sen. Actuat. B: Chem. 2010, 143, 459–463.  doi: 10.1016/j.snb.2009.09.023

    6. [6]

      Yan, Y.; Miura, N.; Yamazoe, N. Potentiometric sensor using stabilized zirconia for chlorine gas. Sen. Actuat. B: Chem. 1995, 24, 287–290.  doi: 10.1016/0925-4005(95)85062-7

    7. [7]

      Khodadadi, A.; Mohajerzadeh, S. S.; Mortazavi, Y.; Miri, A. M. Cerium oxide/SnO2-based semiconductor gas sensors with improved sensitivity to CO. Sen. Actuat. B: Chem. 2001, 80, 267–271.  doi: 10.1016/S0925-4005(01)00915-7

    8. [8]

      Korotcenkov, G. Practical aspects in design of one-electrode semiconductor gas sensors: status report. Sen. Actuat. B: Chem. 2007, 121, 664–678.  doi: 10.1016/j.snb.2006.04.092

    9. [9]

      Machado, M.; Mota, R.; Piquini, P. Electronic properties of BN nanocones under electric fields. Microelectron. J. 2003, 34, 545–547.  doi: 10.1016/S0026-2692(03)00044-2

    10. [10]

      Halpern, J. B.; Bello, A.; Gilcrease, J.; Harris, G. L.; He, M. Biphasic GaN nanowires: growth mechanism and properties. Microelectron. J. 2009, 40, 316–318.  doi: 10.1016/j.mejo.2008.07.022

    11. [11]

      Beheshtian, J.; Kamfiroozi, M.; Bagheri, Z.; Ahmadi, A. B12N12 nano-cage as potential sensor for NO2 detection. Chin. J. Chem. Phys. 2012, 25, 60–64.  doi: 10.1088/1674-0068/25/01/60-64

    12. [12]

      Margulis, V. A.; Muryumin, E. E. Chemisorption of single fluorine atoms on the surface of zigzag single-walled carbon nanotubes: a model calculation. Physica B 2007, 390, 134–142.  doi: 10.1016/j.physb.2006.08.003

    13. [13]

      Xiao, B.; Zhao, J.; Ding, Y. Theoretical studies of chemisorption of NO2 molecules on SiC nanotube. Surf. Sci. 2010, 604, 1882–1888.  doi: 10.1016/j.susc.2010.07.020

    14. [14]

      Wu, R. Q.; Yang, M.; Lu, H. Y.; Feng, Y. P.; Huang, Z. G.; Wu, Q. Y. Silicon carbide nano-tubes as potential gas sensors for CO and HCN detection. J. Phys. Chem. C 2008, 112, 15985–15988.  doi: 10.1021/jp804727c

    15. [15]

      Gordillo, M. C. Conditions for H2 adsorption in the interstitials of a bundle of carbon nanotubes. Phys. Rev. B 2007, 76, 115402–115408.  doi: 10.1103/PhysRevB.76.115402

    16. [16]

      Beheshtian, J.; Kamfiroozi, M.; Bagheri, Z.; Ahmadi, A. Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster. Comp. Mater. Sci. 2012, 54, 115–118.  doi: 10.1016/j.commatsci.2011.09.039

    17. [17]

      Schmidt, M.; Baldridge, K.; Boatz, J.; Elbert, S.; Gordon, M.; Jensen, J.; Koseki, S.; Matsunaga, N.; Nguyen, K.; Su, S.; Windus, T.; Dupuis, M. General atomic and molecular electronic structure system. J. Comput. Chem. 1993, 14, 1347–1363.  doi: 10.1002/jcc.540141112

    18. [18]

      Grimme, S. Accurate description of van der Waals complexes by density functional theory including empirical corrections, J. Comput. Chem. 2004, 25, 1463–1471.  doi: 10.1002/jcc.20078

    19. [19]

      Andzelm, J.; Kolmel, C. Incorporation of solvent effects into density functional calculations of molecular energies and geometries. J. Chem. Phys. 1995, 103, 9312–9320.  doi: 10.1063/1.469990

    20. [20]

      Gan, L. H.; Zhao, J. Q. Theoretical investigation of (5, 5), (9, 0) and (10, 10) closed WCNTs. Physica E 2009, 41, 1249–1252.  doi: 10.1016/j.physe.2009.02.014

    21. [21]

      Beheshtian, J.; Peyghan, A. A.; Bagheri, Z. Adsorption and dissociation of Cl2 molecule on ZnO nanocluster. Appl. Surf. Sci. 2012, 258, 8171–8176.  doi: 10.1016/j.apsusc.2012.05.016

    22. [22]

      Dinadayalane, T. C.; Murray, J. S.; Concha, M. C.; Politzer, P.; Leszczynski, J. Reactivities of sites on 5, 5. Single walled carbon nanotubes with and without a Stone-Wales defect. J. Chem. Theory Comp. 2010, 6, 1351–1357.  doi: 10.1021/ct900669t

    23. [23]

      Hamadanian, M.; Khoshnevisan, B.; KalantariFotooh, F.; Tavangar, Z. Computational study of super cell Al-substituted single-walled carbon nanotubes as CO sensor. Comp. Mater. Sci. 2012, 58, 45–51.  doi: 10.1016/j.commatsci.2012.01.001

    24. [24]

      Hamadanian, M.; Fotooh, F. K. Density functional study of Al/N co-doped (10, 0) zigzag single-walled carbon nanotubes as CO sensor. Comp. Mater. Sci. 2014, 82, 497–502.  doi: 10.1016/j.commatsci.2013.10.021

    25. [25]

      Hamadanian, M.; Khoshnevisan, B.; Fotooh, F. K. Density functional study of super cell N-doped (10, 0) zigzag single-walled carbon nanotubes as CO sensor. Struct. Chem. 2011, 22, 1205–1211.  doi: 10.1007/s11224-011-9814-z

    26. [26]

      Xu, Y. J.; Li, J. Q. The interaction of N2 with active sites of a single-wall carbon nanotube. Chem. Phys. Lett. 2005, 412, 439–444.  doi: 10.1016/j.cplett.2005.07.053

    27. [27]

      Feng, X.; Irle, S.; Witek, H.; Morokuma, K.; Vidic, R.; Borguet, E. Sensitivity of ammonia interaction with single-walled carbon nanotube bundles to the presence of defect sites and functionalities. J. Am. Chem. Soc. 2005, 127, 10533–10538.  doi: 10.1021/ja042998u

    28. [28]

      Boys, S. F.; Bernardi, F. The calculation of small molecular interact ions by the 238differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 1970, 19, 553–566.  doi: 10.1080/00268977000101561

    29. [29]

      Nakashima, N. Soluble carbon nanotubes: fundamentals and applications. Int. J. Nanosci. 2005, 4, 119–137.  doi: 10.1142/S0219581X05002985

    30. [30]

      Razavi, R.; Hosseini, S. M. A.; Ranjbar, M. Production of nanosized synthetic rutile from ilmenite concentrate by sonochemical HCl and H2SO4 leaching. Iran. J. Chem. Chem. Engin. 2014, 33, 29–36.

    31. [31]

      Razavi, R.; Kardani, M. N.; Ghanbari, A.; Lariche, M. J.; Baghban, A. Utilization of LSSVM algorithm for estimating synthetic natural gas density. Petrol. Sci. Technol. 2018, 36, 807–812.  doi: 10.1080/10916466.2018.1447954

    32. [32]

      Parsaee, Z.; Karachi, N.; Razavi, R. Ultrasound assisted fabrication of a novel optode base on a triazine based Schiff base immobilized on TEOS for copper detection. Ultrason. Sonochem. 2018, 47, 36–46.  doi: 10.1016/j.ultsonch.2018.04.007

    33. [33]

      Zahedifar, M.; Razavi, R.; Sheibani, H. Reaction of (chloro carbonyl) phenyl ketene with 5-amino pyrazolones: synthesis, characterization and theoretical studies of 7-hydroxy-6-phenyl-3-(phenyldiazenyl) pyrazolo [1, 5-a]pyrimidine-2, 5(1H, 4H)-dione derivatives. J. Mol. Struct. 2016, 1125, 730–735.  doi: 10.1016/j.molstruc.2016.07.043

    34. [34]

      Karachi, N.; Hosseini, M.; Parsaee, Z.; Razavi, R. Novel high performance reduced graphene oxide based nanocatalyst decorated with Rh2O3/Rh-NPs for CO2 photoreduction. J. Photochem. Photobio. A: Chem. 2018, 364, 344–354.  doi: 10.1016/j.jphotochem.2018.06.024

    35. [35]

      Bie, R. J.; Siddiqui, M. K.; Razavi, R.; Taherkhani, M.; Najafi, M. Possibility of C38 and Si19Ge19 nanocages in anode of metal ion batteries: computational examination. Acta Chim. Slov. 2018, 65, 303-311.

    36. [36]

      Gao, W.; Guirao, J. L. G.; Chen, Y. J. A toughness condition for fractional (k, m)-deleted graphs revisited. Acta Math. Sinica 2019, 35, 1227–1237.  doi: 10.1007/s10114-019-8169-z

    37. [37]

      Škrekovski, R.; Dimitrov, D.; Zhong, J. M.; Wu, H. L.; Gao, W. Remarks on multiplicative atom-bond connectivity index. IEEE Access 2019, 7, 76806–76811.  doi: 10.1109/ACCESS.2019.2920882

    38. [38]

      Gao, W.; Guirao, J. L. G. Parameters and fractional factors in different settings. J. Inequ. Appl. 2019, 1, 152–157.

    39. [39]

      Gao, W.; Ghanbari, B.; Baskonus, H. M. New numerical simulations for some real world problems with Atangana-Baleanu fractional derivative. Chaos. Solitons Fractals 2019, 128, 34–43.  doi: 10.1016/j.chaos.2019.07.037

    40. [40]

      Gao, W.; Aamir, M.; Iqbal, Z.; Ishaq, M.; Aslam, A. On irregularity measures of some dendrimers structures. Mathemat. 2019, 7, 271–274.

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