Skip to main content
Disciplines
Automotive Business IT + Informatics Construction + Real Estate Electrical Engineering + Electronics Energy + Sustainability Insurance + Risk Finance + Banking Management + Leadership Marketing + Sales Mechanical Engineering + Materials
Events
DE
EN
Books
Journals
Topic Page
Marketing
Start single access now
Access for companies
EXTENDED SEARCH
Log in
Top
Published in:
Plasmon Enhanced Hybrid Photovoltaics Read chapter Read first chapter

2020 | OriginalPaper | Chapter

High Coverage of H2, CH4, NH3 and H2O on (110) SnO2 Nanotubes

Authors : Júnio César Fonseca Silva, José Divino dos Santos, Jorge Luiz Costa Junior, Carlton A. Taft, João Batista Lopes Martins, Elson Longo

Published in: Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies

Publisher: Springer International Publishing

Log in

Activate our intelligent search to find suitable subject content or patents.

search-config
loading …

Abstract

We start with short review of inorganic nanotubes leading to gas sensors, which among others, can be important application of semiconductor oxides. We investigate the interaction of H2, CH4, NH3 and H2O gases at high internal and external coverage with the [(SnO2)18]3 nanotube designed from the (110) plane of SnO2 in the rutile structure. We have used the PM7 and DFT methods, and B3LYP as the functional with Huzinaga and LANL2DZ basis sets to determine adsorption energies, interatomic distances, LUMO, HOMO, energy gaps and hardness. DFT was used in order to investigate these systems formed by the high coverage of internal and external adsorbed gases on the nanotube. The adsorption energies, and inter/intra atomic distances indicate stronger interaction of the nanotube with the NH3 and H2O gases. Our calculated adsorption energies, interaction distances, energy gaps and sensitivity trends are in agreement with reported theoretical and experimental values. For these large systems (~1000 atoms), it is observed that the selected computational methods, despite their lower computational demand, can provide satisfactory physical/chemical insights. The intermolecular distances of the adsorbed gas suggest hydrogen bonding among the adsorbed gases of H2O and NH3 which helps to stabilize the interaction process.

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 102.000 Bücher
  • über 537 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 390 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Maschinenbau + Werkstoffe




 

Jetzt Wissensvorsprung sichern!

inform now
previous chapter Effect of Light Stimulation on a Thermo-Cellulolytic Bacterial Consortium Used for the Degradation of Cellulose of Green Coconut Shells
next chapter Surface Engineering in Alloyed CdSe/CdSexCdS1–x/CdS Core-Shell Colloidal Quantum Dots for Enhanced Optoelectronic Applications
Literature
1.
Bandura, A.V., Kubicki, J.D., Sofo, J.O.: Comparisons of multilayer H2O adsorption on the (110) surfaces of TiO2 and SnO2 as calculated with density functional theory. J. Phys. Chem. B 112, 11616–11624 (2008)CrossRef
2.
Batzill, M., Diebold, U.: The surface and materials science of tin oxide. Prog. Surf. Sci. 79, 47–154 (2005)CrossRef
3.
Beltrán, A., Andrés, J., Sambrano, J.R., Longo, E.: Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. J. Phys. Chem. A 112, 8943–8952 (2008)CrossRef
4.
Canchaya, J.G.S., Furtado, N.C., Taft, C.A.: An overview of fuel cells and simulation models: review on solid oxide fuel cells. Curr. Phys. Chem. 5, 223–252 (2015)CrossRef
5.
Chen, J.S., Lou, X.W.: SnO2-based nanomaterials: synthesis and application in lithium-ion batteries. Small 9, 1877–1893 (2013)CrossRef
6.
Cohen, A.J., Mori-Sánchez, P., Yang, W.: Chem. Rev. 112, 289–320 (2012)
7.
Costa, R.J., Martins, J.B.L., Longo, E., Taft, C.A., Santos, J.D.: Methodology to obtain and study geometries of single and double wall silicon carbide nanotubes. Curr. Phys. Chem. 6, 60–80 (2016)CrossRef
8.
Das, S., Jayaraman, V.: SnO2: a comprehensive review on structures and gas sensors. Prog. Mater. Sci. 66, 112–255 (2014)CrossRef
9.
Ferreira, M.D., Santos, J.D., Taft, C.A., Longo, E., Martins, J.B.L.: Single walled MgF2 nanotubes. Comput. Mater. Sci. 46, 233–238 (2009)CrossRef
10.
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J.A., Peralta, J.E., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma. K., Zakrzewski. V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J.V., Cioslowski, J., Fox, D.J.: Gaussian 09, Revision A.02 (2009)
11.
Hahn, S.H., Bârsan, N., Weimar, U., Ejakov, S.G., Visser, J.H., Soltis, R.E.: CO sensing with SnO2 thick film sensors: role of oxygen and water vapour. Thin Solid Films 436, 17–24 (2003)CrossRef
12.
Hahn, K.R., Tricoli, A., Santarossa, G., Vargas, A., Baiker, A.: First principles analysis of H2O adsorption on the (110) surfaces of SnO2, TiO2 and their solid solutions. Langmuir 28, 1646–1656 (2012)CrossRef
13.
Iijima, S.: Helical nanotubes of graphitic carbon. Nature 354, 58–68 (1991)CrossRef
14.
Inyawilert, K., Wisitsoraat, A., Tuantranont, A., Phanichphant, S., Liewhiran, C.: Ultra-sensitive and highly selective H2 sensors based on FSP-made Rh-substituted SnO2 sensing films. Sens. Actuators B: Chem. 240, 1141–1152 (2017)CrossRef
15.
Kreizman, R., Hong, S.Y., Sloan, J., Popovitz-Biro, R., Albu-Yaron, A., Ballesteros, T.B., Davis, B.G., Green, M.L.H., Tenne, R.: Core-shell PbI2@WS2 inorganic nanotubes from capillary wetting. Angew. Chem. Int. 48, 1230 (2009)CrossRef
16.
Lavanya, N., Sekar, C., Fazio, E., Neri, F., Leonardi, S.G., Neri, G.: Development of a selective hydrogen leak sensor based on chemically doped SnO2 for automotive applications. Int. J. Hydrogen Energy 42, 10645–10655 (2017)CrossRef
17.
Liewhiran, C., Tamaekong, N., Tuantranont, A., Wisitsoraat, A., Phanichphant, S.: The effect of Pt nanoparticles loading on H2 sensing properties of flame-spray-made SnO2 sensing films. Mater. Chem. Phys. 147, 661–672 (2014)CrossRef
18.
Li, C., Lv, M., Zuo, J., Huang, X.: SnO2 highly sensitive CO gas sensor based on quasi-molecular-imprinting mechanism design. Sensors 15, 3789–8000 (2015)CrossRef
19.
Liu, L., Song, P., Wei, Q., Zhong, X., Yang, Z., Wang, Q.: Synthesis of porous SnO2 hexagon nanosheets loaded with Au nanoparticles for high performance gas sensors. Mater. Lett. 201, 211–215 (2017)CrossRef
20.
Liu, Y., Huang, J., Yang, J., Wang, S.: Pt nanoparticles functionalized 3D SnO2 nanoflowers for gas sensor application. Solid State Electron. 130, 20–27 (2017)CrossRef
21.
Marques, T.M.F., Luz-Lima, C., Sacilloti, M., Fujisawa, K., Perea-Lopez, N., Terrones, M., Silva, E.N., Ferreira, O.P., Viana, B.C.: Photoluminescence enhancement of titanate nanotubes by insertion of rare earth ions in their interlayer spaces. J. Nanomater. 2, 3809807 (2017)
22.
Minh Nguyet, Q.T., Van Duy, N., Phuong, N.T., Trung, N.N., Hung, C.M., Hoa, N.D., Van Hieu, N.: Superior enhancement of NO2 gas response using n-p-n transition of carbon nanotubes/SnO2 nanowires heterojunctions. Sens. Actuators B: Chem. 238, 1120–1127 (2017)CrossRef
23.
Moraes, E., Martins, J.B.L., Moraes, E.D.E., Gargano, R., José, R., Politi, S., Castro, E.A.S.: A theoretical investigation of ZnO nanotubes: size and diameter. Curr. Phys. Chem. 3, 400–407 (2013)CrossRef
24.
Mizsei, J.: Forty years of adventure with semiconductor gas sensors. Procedia Eng. 168, 221–226 (2016)CrossRef
25.
Nejati-Moghadam, L., Bafghi-Karimabad, A.E., Salavati-Niasari, M., Safardoust, H.: Synthesis and characterization of SnO2 nanostructures prepared by a facile precipitation method. J. Nanostruct. 5, 47–53 (2015)
26.
Noei, M.: Probing the electronic sensitivity of BN and carbon nanotubes to carbonyl sulfide: theoretical study. J. Mol. Liq. 224, 757–762 (2016)CrossRef
27.
Patel, M., Sanches, F.F., Mallia, G., Harrison, N.M.: A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory. Phys. Chem. Chem. Phys. 16, 21002–21015 (2014)CrossRef
28.
Panchakaria, L.S., Popovitz-Biro, L., Houben, L., Dunin-Borkowski, R.E., Tenne, R.: Lanthanide-based functional misfit-layered nanotubes. Angew. Chem. Int. Ed. 126, 7040–7044 (2014)CrossRef
29.
Remskar, M.: Inorganic nanotubes beyond cylindrical matter. Nanosci. Nanotechnol. 1, 237–253 (2011)CrossRef
30.
Rödl, C., Schleife, A.: Photoemission spectra and effective masses of n- and p-type oxide semiconductors from first principles: ZnO, CdO, SnO2, MnO, and NiO. Phys. Status Solidi Appl. Mater. Sci. 211, 74–81 (2014)CrossRef
31.
Rubio, A., Corkill, J.L., Cohen, M.L.: Theory of graphitic boron nitride nanotubes. Phys. Rev. B 49, 5081–5084 (1994)CrossRef
32.
Santarossa, G., Hahn, K., Baiker, A.: Free energy and electronic properties of water adsorption on the SnO2(110) surface. Langmuir 29, 5487–5499 (2013)CrossRef
33.
Santos, J.D., Ferreira, M.D., Martins, J.B.L., Taft, C.A., Longo, E.: Computational studies of [(SnO2)n]m nanotubes. Curr. Phys. Chem. 3, 451–476 (2013)CrossRef
34.
Sensato, F.R., Custódio, R., Calatayud, M., Beltrán, A., Andrés, J., Sambrano, J.R., Longo, E.: Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O2. Surf. Sci. 511, 408–420 (2002)CrossRef
35.
Shao, F., Hernandez-Ramirez, F., Prades, J.D., Morante, J.R., Lopez, N.: Assessment and modeling of NH3-SnO2 interactions using individual nanowires. Procedia Eng. 47, 293–297 (2012)
36.
Shao, F., Hoffmann, M.W.G., Prades, J.D., Morante, J.R., López, N., Hernández-Ramírez, F.: Interaction mechanisms of ammonia and Tin oxide: a combined analysis using single nanowire devices and DFT calculations. J. Phys. Chem. C 117, 3520–3526 (2013)CrossRef
37.
Shao, T.T., Zhang, F.C., Zhang, W.H.: First principles studies on structural, electronic and optical properties of SnO2. Adv. Mater. Res. 900, 203–208 (2014)CrossRef
38.
Silva, J.C.F., dos Santos, J.D., Taft, C.A., Martins, J.B.L., Longo, E.: Stability of rolled-up GaAs nanotubes. J. Mol. Model. 23, 204–210 (2017)CrossRef
39.
Silva, J.C.F., dos Santos, J.D., Taft, C.A., Longo, E.: Theoretical study of gallium arsenide nanotubes built from crystal plane (110). Curr. Phys. Chem. 6, 85–95 (2016)CrossRef
40.
Silva, G.O., Santos, J.D., Martins, J.B.L., Taft, C.A., Longo, E.: Simulations and analysis of titanium dioxide nanotubes (rutile (110) and anatase (101)). Curr. Phys. Chem. 6, 10–21 (2016)CrossRef
41.
Sodré, J.M., Longo, E., Taft, C.A., Martins, J.B.L., dos Santos, J.D.: Electronic structure of GaN nanotubes. C. R. Chim. 20, 190–196 (2017)CrossRef
42.
43.
Taft, C.A., Canchaya, J.G.S.: Review on simulation models for materials and biomolecular study and design, In: Longo, E., La Porta, F.A. (eds). Recent Advances in Complex Functional Materials: From Design to Applications, pp. 373–408. Springer, Cham (2017)CrossRef
44.
Taft, C.A., da Silva, C.H.T.P. (eds.): New Developments in Medicinal Chemistry. Chemistry, vol. 2. Bentham Science (UAE), UAE (2014)
45.
Tenne, R., Olabi, A.G.: Inorganic nanotube materials. Mater. Sci. Mater. Eng. 3, 1–3 (2015)
46.
Visic, B., Panchakaria, L.S., Tenne, R.: Inorganic nanotubes and fullerene-like nanoparticles at the crossroads between solid-state chemistry and nanotechnology. J. Am. Chem. Soc. 139, 12865–12878 (2017)CrossRef
47.
Wang, Q., Hao, J., Huang, H., Huang, H., Zhou, M., Zhou, Q.: Adsorption energy and charge transfer of tin oxide to characteristic gases dissolved in transformer oil. In: ICHVE 2016 – 2016 IEEE International Conference on High Voltage Engineering and Application, pp 1–3 (2016)
48.
Wang, F., Fan, J., Sun, Q., Jiang, Q., Chen, S., Zhou, W.: Adsorption mechanism of Cu-doped SnO2 (110) surface toward H2 dissolved in power transformer. J. Nanomater. 3087491 (2016)
49.
Weber, M., Latsunskyl, I., Coy, E., Miele, P., Cormu, D., Bechelany, M.: Novel and facile route for the synthesis of tunable boron nitride nanotubes combining atomic layer deposition and annealing processes for water purification. Adv. Mater. Interfaces 5, 1800056 (2018)CrossRef
50.
Wen, Z., Tian-Mo, L., Xiao-Fei, L.: Hydrogen sensing properties of low-index surfaces of SnO2 from first-principles. Phys. B: Condens. Matter 405, 3458–3462 (2010)CrossRef
51.
Wu, Q., Li, J., Sun, S.: Nano SnO2 gas sensors. Curr. Nanosci. 6, 525–538 (2010)CrossRef
Metadata
Title
High Coverage of H2, CH4, NH3 and H2O on (110) SnO2 Nanotubes
Authors
Júnio César Fonseca Silva
José Divino dos Santos
Jorge Luiz Costa Junior
Carlton A. Taft
João Batista Lopes Martins
Elson Longo
Copyright Year
2020
Book
Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies

Print ISBN: 978-3-030-31402-6

Electronic ISBN: 978-3-030-31403-3

Copyright Year: 2020

DOI
https://doi.org/10.1007/978-3-030-31403-3_6

Premium Partners

    Image Credits