Skip to main content
SpringerLink
Log in

A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

A great concern exists about the lifetime, cost, low-temperature performance, and safety of Li-ion batteries. Na-ion batteries (NIB) are an alternative to the Li-ion batteries due to the wide availability of sodium, its low cost, and nontoxicity. Here, we examined the Na and Na+ adsorption on nanosheets of carbon (graphene), AlN, BN, and SiC to explore their potential use as an anode in NIBs. The interaction of atomic Na was found to play the main role in producing different nanosheet cell voltages. Unlike the graphene and SiC nanosheets, the lone pairs on the surface of the AlN and BN nanosheets hinder the Na adsorption and significantly increase the cell voltage. The order of magnitude of the nanosheet cell voltage as an anode in NIBs is as follows: AlN (1.49 V) > BN (1.46 V) > > C (0.69 V) > SiC (0.61 V). The AlN and BN nanosheets may be appropriate compounds for NIBs and their cell voltages are comparable with carbon nanotubes.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4

Similar content being viewed by others

References

  1. Dahn JR, Zheng T, Liu Y, Xue J (1995) Mechanisms for lithium insertion in carbonaceous materials. Science 270:590

    Article  CAS  Google Scholar 

  2. Johannes MD, Swider-Lyons K, Love CT (2016) Oxygen character in the density of states as an indicator of the stability of Li-ion battery cathode materials. Solid State Ionics 286:83–89

    Article  CAS  Google Scholar 

  3. Armand M, Tarascon J-M (2008) Building better batteries. Nature 451:652–657

    Article  CAS  Google Scholar 

  4. Kino K, Yonemura M, Ishikawa Y, Kamiyama T (2016) Two-dimensional imaging of charge/discharge by Bragg edge analysis of electrode materials for pulsed neutron-beam transmission spectra of a Li-ion battery. Solid State Ionics 288:257–261

    Article  CAS  Google Scholar 

  5. Prosini PP, Cento C, Carewska M, Masci A (2015) Electrochemical performance of Li-ion batteries assembled with water-processable electrodes. Solid State Ionics 274:34–39

    Article  CAS  Google Scholar 

  6. Slater MD, Kim D, Lee E, Johnson CS (2013) Sodium-ion batteries. Adv Funct Mater 23:947–958

    Article  CAS  Google Scholar 

  7. “Lithium” in Mineral Commodity Summaries 2012, U.S. Geological survey, Reston, VA, 2012 , p. 94

  8. “Market,” The Lithium Site, 2012, http://www.lithiumsite.com/market.html. (Accessed February 2012)

  9. Levi E, Gofer Y, Aurbach D (2009) On the way to rechargeable mg batteries: the challenge of new cathode materials. Chem Mater 22:860–868

    Article  Google Scholar 

  10. Barker J, Saidi MY, Swoyer JL (2003) A sodium-ion cell based on the fluorophosphate compound NaVPO4F. Electrochem Solid-State Lett. 6:A1–A4

    Article  CAS  Google Scholar 

  11. Er D, Li J, Naguib M, Gogotsi Y, Shenoy VB (2014) Ti3C2 MXene as a high capacity electrode material for metal (Li, Na, K, Ca) ion batteries. ACS Appl Mater Interfaces 6:11173–11179

    Article  CAS  Google Scholar 

  12. Palomares V, Serras P, Villaluenga I, Hueso KB, Carretero-González J, Rojo T (2012) Na-ion batteries, recent advances and present challenges to become low cost energy storage systems. Energy Environ Sci 5:5884–5901

    Article  CAS  Google Scholar 

  13. Landi BJ, Ganter MJ, Cress CD, DiLeo RA, Raffaelle RP (2009). Energy Environ Sci 2:638

    Article  CAS  Google Scholar 

  14. Safari L, Vessally E, Bekhradnia A, Hosseinian A, Edjlali L (2017) A DFT study on the sensitivity of two–dimensional BN nanosheet to nerve agents cyclosarin and tabun. Thin Solid Films 623:157–163

  15. Behmagham F, Vessally E, Massoumi B, Hosseinian A, Edjlal L (2016) A computational study on the SO2 adsorption by the pristine, Al, and Si doped BN nanosheets. Superlattice Microst 100:350–357

  16. Vessally E, Behmagham F, Massoumi B, Hosseinian A, Edjlal L (2016) Carbon nanocone as an electronic sensor for HCl gas: quantum chemical analysis. Vacuum 134:40–47

  17. Bagheri Z, Peyghan AA (2013) DFT study of NO2 adsorption on the AlN nanocones. Comput Theoret Chem 1008:20–26

    Article  CAS  Google Scholar 

  18. Siadati SA, Vessally E, Hosseinian A, Edjlali L (2016) Possibility of sensing, adsorbing, and destructing the Tabun–2D–skeletal (Tabun nerve agent) by C20 fullerene and its boron and nitrogen doped derivatives. Synthetic Met 220:606–611

  19. Noei M, Peyghan AA (2013) A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde. J Mol Model 19:3843–3850

    Article  CAS  Google Scholar 

  20. Peyghan AA, Rastegar SF, Hadipour NL (2014) DFT study of NH3 adsorption on pristine, Ni-and Si-doped graphynes. Phys Lett A 378:2184–2190

    Article  CAS  Google Scholar 

  21. Vessally E, Siadati SA, Hosseinian A, Edjlal L (2017) Selective sensing of ozone and the chemically active gaseous species of the troposphere by using the C20 fullerene and graphene segment. Talanta 162:505–510

  22. Peyghan AA, Noei M, Bagheri Z (2014) Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene. J Mol Model 20:2539

    Article  Google Scholar 

  23. Hosseinian A, Asadi Z, Edjlali L, Bekhradnia A, Vessally E (2017) NO2 sensing properties of a borazine doped nanographene: a DFT study. Comput Theor Chem 1106:36–42

    Article  CAS  Google Scholar 

  24. Vessally E, Soleimani–Amiri S, Hosseinian A, Edjlal L, Bekhradnia A (2017) The Hartree–Fock exchange effect on the CO adsorption by the boron nitride nanocage. Physica E 87:308–311

  25. Ahmadi Peyghan A, Soleymanabadi H, Bagheri Z (2015) Hydrogen release from NH3 in the presence of BN graphene: DFT studies. J Mex Chem Soc 59:67–73

    Google Scholar 

  26. Nejati K, Hosseinian A, Edjlali L, Vessally E (2017) The effect of structural curvature on the cell voltage of BN nanotube based Na-ion batteries. J Mol Liq 229:167–171

    Article  CAS  Google Scholar 

  27. Nejati K, Hosseinian A, Bekhradnia A, Vessally E, Edjlal L (2017) Na–ion batteries based on the inorganic BN nanocluster anodes: DFT studies. J Mol Graph Model 74:1–7

  28. Rastegar SF, Peyghan AA, Soleymanabadi H (2015) Ab initio studies of the interaction of formaldehyde with beryllium oxide nanotube. Phys E. 68:22–27

    Article  CAS  Google Scholar 

  29. Subalakshmi P, Sivashanmugam A (2017) CuO nano hexagons, an efficient energy storage material for Li- ion battery application. J Alloys Compd 690:523–531

    Article  CAS  Google Scholar 

  30. Chen B, Chu S, Cai R, Wei S, Hu R, Zhou J (2016) First-principles simulations of lithiation–deformation behavior in silicon nanotube electrodes. Comput Mater Sci 123:44–51

    Article  CAS  Google Scholar 

  31. Peyghan AA, Noei M (2014) A theoretical study of lithium-intercalated pristine and doped carbon Nanocones. J Mex Chem Soc 58:46–51

    CAS  Google Scholar 

  32. Gurung A, Naderi R, Vaagensmith B, Varnekar G, Zhou Z, Elbohy H, Qiao Q (2016) Tin selenide – multi-walled carbon nanotubes hybrid anodes for high performance lithium-ion batteries. Electrochim Acta 211:720–725

    Article  CAS  Google Scholar 

  33. Lee SW, Yabuuchi N, Gallant BM, Chen S, Kim B-S, Hammond PT, Shao-Horn Y (2010) High-power lithium batteries from functionalized carbon-nanotube electrodes. Nat Nanotech 5:531–537

    Article  CAS  Google Scholar 

  34. Li M, Liu Y-J, Zhao J-x, Wang X-g (2015) Si clusters/defective graphene composites as Li-ion batteries anode materials: a density functional study. Appl Surf Sci 345:337–343

    Article  CAS  Google Scholar 

  35. Qie L, Chen WM, Wang ZH, Shao QG, Li X, Yuan LX, Hu XL, Zhang WX, Huang YH (2012) Nitrogen-doped porous carbon nanofiber webs as anodes for lithium ion batteries with a superhigh capacity and rate capability. Adv Mater 24:2047–2050

    Article  Google Scholar 

  36. Hardikar RP, Das D, Han SS, Lee K-R, Singh AK (2014) Boron doped defective graphene as a potential anode material for Li-ion batteries. Phys Chem Chem Phys 16:16502–16508

    Article  CAS  Google Scholar 

  37. Nayebzadeh M, Peyghan AA, Soleymanabadi H (2014) Density functional study on the adsorption and dissociation of nitroamine over the nanosized tube of MgO. Phys E 62:48–54

    Article  CAS  Google Scholar 

  38. Xing Y, Xi Z, Xue Z, Zhang X, Song J, Wang R, Xu J, Song Y, Zhang S, Yu D (2003) Optical properties of the ZnO nanotubes synthesized via vapor phase growth. Appl Phys Lett 83:1689–1691

    Article  CAS  Google Scholar 

  39. Peyghan AA, Aslanzadeh SA, Samiei A (2014) Ammonia borane reaction with a BN nanotube: a hydrogen storage route. Monatshefte für Chemie-Chem Monthly 145:1083–1087

    Article  CAS  Google Scholar 

  40. Yin LW, Bando Y, Zhu YC, Li MS, Tang C-C, Golberg D (2005) Single-crystalline AlN nanotubes with carbon-layer coatings on the outer and inner surfaces via a multiwalled-carbon-nanotube-template-induced route. Adv Mater 17:213–217

    Article  CAS  Google Scholar 

  41. Menon M, Richter E, Mavrandonakis A, Froudakis G, Andriotis AN (2004) Structure and stability of SiC nanotubes. Phys Rev B 69:115322

    Article  Google Scholar 

  42. Wu Q, Hu Z, Wang X, Lu Y, Chen X, Xu H, Chen Y (2003) Synthesis and characterization of faceted hexagonal aluminum nitride nanotubes. J Am Chem Soc 125:10176–10177

    Article  CAS  Google Scholar 

  43. Beheshtian J, Baei MT, Peyghan AA, Bagheri Z (2013) Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes. J Mol Model 19:943–949

    Article  CAS  Google Scholar 

  44. Wu Q, Hu Z, Wang X, Chen Y, Lu Y (2003) Synthesis and optical characterization of aluminum nitride nanobelts. J Phys Chem B 107:9726–9729

    Article  CAS  Google Scholar 

  45. Beheshtian J, Ahmadi Peyghan A, Bagheri Z (2012) A first-principles study of H2S adsorption and dissociation on the AlN nanotube. Phys E 44:1963–1968

    Article  CAS  Google Scholar 

  46. Peyghan AA, Baei MT, Hashemian S, Torabi P (2013) Adsorption of CO molecule on AlN nanotubes by parallel electric field. J Mol Model 19:859–870

    Article  CAS  Google Scholar 

  47. Ishihara M, Manabe T, Kumagai T, Nakamura T, Fujiwara S, Ebata Y, Shikata S-i, Nakahata H, Hachigo A, Koga Y (2001) Synthesis and surface acoustic wave property of aluminum nitride thin films fabricated on silicon and diamond substrates using the sputtering method. Jpn J Appl Phys 40:5065

    Article  CAS  Google Scholar 

  48. Yakimova R, Kakanakova-Georgieva A, Yazdi GR, Gueorguiev GK, Syväjärvi M (2005) Sublimation growth of AlN crystals: growth mode and structure evolution. J Cryst Growth 281:81–86

    Article  CAS  Google Scholar 

  49. Kakanakova-Georgieva A, Gueorguiev GK, Yakimova R, Janzén E (2004) Effect of impurity incorporation on crystallization in AlN sublimation epitaxy. J Appl Phys 96:5293–5297

    Article  CAS  Google Scholar 

  50. Baei MT, Peyghan AA, Bagheri Z (2013) Fluorination of the exterior surface of AlN nanotube: a DFT study. Superlattice Microst 53:9–15

    Article  CAS  Google Scholar 

  51. Tondare V, Balasubramanian C, Shende S, Joag D, Godbole V, Bhoraskar S, Bhadbhade M (2002) Field emission from open ended aluminum nitride nanotubes. Appl Phys Lett 80:4813–4815

    Article  CAS  Google Scholar 

  52. Tsipas P, Kassavetis S, Tsoutsou D, Xenogiannopoulou E, Golias E, Giamini S, Grazianetti C, Chiappe D, Molle A, Fanciulli M (2013) Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag (111). Appl Phys Lett 103:251605

    Article  Google Scholar 

  53. Zhang X, Liu Z, Hark S (2007) Synthesis and optical characterization of single-crystalline AlN nanosheets. Solid State Commun 143:317–320

    Article  CAS  Google Scholar 

  54. Rastegar SF, Peyghan AA, Ghenaatian HR, Hadipour NL (2013) NO2 detection by nanosized AlN sheet in the presence of NH3: DFT studies. Appl Surf Sci 274:217–220

    Article  CAS  Google Scholar 

  55. Moradi M, Naderi N (2014) First principle study of hydrogen storage on the graphene-like aluminum nitride nanosheet. Struct Chem 25:1289–1296

    Article  CAS  Google Scholar 

  56. Golberg D, Bando Y, Huang Y, Terao T, Mitome M, Tang C, Zhi C (2010) Boron nitride nanotubes and nanosheets. ACS Nano 4:2979–2993

    Article  CAS  Google Scholar 

  57. Chen X, Wu P, Rousseas M, Okawa D, Gartner Z, Zettl A, Bertozzi CR (2009) Boron nitride nanotubes are noncytotoxic and can be functionalized for interaction with proteins and cells. J Am Chem Soc 131:890–891

    Article  CAS  Google Scholar 

  58. Kim KK, Hsu A, Jia X, Kim SM, Shi Y, Hofmann M, Nezich D, Rodriguez-Nieva JF, Dresselhaus M, Palacios T (2011) Synthesis of monolayer hexagonal boron nitride on cu foil using chemical vapor deposition. Nano Lett 12:161–166

    Article  Google Scholar 

  59. Ciofani G, Genchi GG, Liakos I, Athanassiou A, Dinucci D, Chiellini F, Mattoli V (2012) A simple approach to covalent functionalization of boron nitride nanotubes. J Colloid Interface Sci 374:308–314

    Article  CAS  Google Scholar 

  60. Zeng H, Zhi C, Zhang Z, Wei X, Wang X, Guo W, Bando Y, Golberg D (2010) “White graphenes”: boron nitride nanoribbons via boron nitride nanotube unwrapping. Nano Lett 10:5049–5055

    Article  CAS  Google Scholar 

  61. Yang YT, Ding RX, Song JX (2011) Transport properties of boron-doped single-walled silicon carbide nanotubes. Phys B Condens Matter 406:216–219

    Article  CAS  Google Scholar 

  62. Grimme S (2004) Accurate description of van der Waals complexes by density functional theory including empirical corrections. J Comput Chem 25:1463–1473

    Article  CAS  Google Scholar 

  63. Nejati K, Hosseinian A, Vessally E, Bekhradnia A, Edjlali L (2017) A comparative DFT study on the interaction of cathinone drug with BN nanotubes, nanocages, and nanosheets. Appl Surf Sci 422:763–768

    Article  CAS  Google Scholar 

  64. Peyghan AA, Baei MT, Hashemian S, Torabi P (2013) First principles calculations of electric field effect on the (6, 0) zigzag single-walled silicon carbide nanotube for use in nano-electronic circuits. J Clust Sci 24:591–604

  65. Hosseinian A, Vessally E, Bekhradnia A, Nejati K, Rahimpour G (2017) Benzoylethanamine drug interaction with the AlN nanosheet, nanotube and nanocage: density functional theory studies. Thin Solid Films 640:93–98

    Article  CAS  Google Scholar 

  66. Hosseinian A, Bekhradnia A, Vessally E, Edjlali L, Esrafili MD (2017) A theoretical study on the C30X15Y15 (X=B, and al; Y=N, and P) heterofullerenes. Comput Theor Chem 1115:114–118

  67. Nagarajan V, Chandiramouli R (2014) TeO2 nanostructures as a NO2 sensor: DFT investigation. Comput Theoret Chem 1049:20–27

    Article  CAS  Google Scholar 

  68. Nejati K, Arshadi S, Vessally E, Bekhradnia A, Hosseinian A (2017) Cyclosarin nerve agent interaction with the pristine, Stone Wales defected, and Si-doped BN nanosheets: theoretical study. Physica E 90:143–148

    Article  CAS  Google Scholar 

  69. Peyghan AA, Baei MT, Hashemian S (2013) ZnO nanocluster as a potential catalyst for dissociation of H2S molecule. J Clust Sci 24:341–347

    Article  CAS  Google Scholar 

  70. Hosseinian A, Bekhradnia A, Vessally E, Edjlali L, Esrafili MD (2017) A DFT study on the central-ring doped HBC nanographenes. J Mol Graph Model 73:101–107

    Article  CAS  Google Scholar 

  71. Bashiri S, Vessally E, Bekhradnia A, Hosseinian A, Edjlali L (2017) Utility of extrinsic [60] fullerenes as work function type sensors for amphetamine drug detection: DFT studies. Vacuum 136:156–162

    Article  CAS  Google Scholar 

  72. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) General atomic and molecular electronic structure system. J Comput Chem 14:1347–1363

    Article  CAS  Google Scholar 

  73. Boys SF, Bernardi F (1970) Calculation of small molecular interactions by differences of separate Total energies - some procedures with reduced errors. Mol Phys 19:553–561

    Article  CAS  Google Scholar 

  74. O’Boyle N, Tenderholt A, Langner K (2008) cclib: A library for package-independent computational chemistry algorithms. J Comput Chem 29:839–845

    Article  Google Scholar 

  75. Datta D, Li J, Shenoy VB (2014) Defective graphene as a high-capacity anode material for Na-and ca-ion batteries. ACS Appl Mater Interfaces 6:1788–1795

    Article  CAS  Google Scholar 

  76. Gao S, Shi G, Fang H (2016) Impact of cation–π interactions on the cell voltage of carbon nanotube-based Li batteries. Nano 8:1451–1455

    CAS  Google Scholar 

  77. Bagheri Z (2016) On the utility of C24 fullerene framework for Li-ion batteries: quantum chemical analysis. Appl Surf Sci 383:294–299

    Article  CAS  Google Scholar 

  78. Meng YS, Arroyo-de Dompablo ME (2009) First principles computational materials design for energy storage materials in lithium ion batteries. Energ Environ Sci 2:589–609

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran

    A. Hosseinian

  2. Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran

    E. Saedi Khosroshahi & E. Edjlali

  3. Department of Chemistry, Payame Noor University, Tehran, Iran

    K. Nejati & E. Vessally

Authors
  1. A. Hosseinian
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. E. Saedi Khosroshahi
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. K. Nejati
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. E. Edjlali
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. E. Vessally
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to E. Edjlali.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Hosseinian, A., Khosroshahi, E.S., Nejati, K. et al. A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries. J Mol Model 23, 354 (2017). https://doi.org/10.1007/s00894-017-3527-1

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-017-3527-1

Keywords

Search

Navigation