Top

Journal of Computational Electronics

Published in:

25-04-2020

A first-principles study of the proton and oxygen migration behavior in the rare-earth perovskite SmNiO₃

Authors: Chunfeng Lan, Huanhuan Li, Shuai Zhao

Published in: Journal of Computational Electronics | Issue 3/2020

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

search-config

AI-assisted search

Off

Abstract

Transition-metal oxide perovskites usually exhibit mixed ionic and electronic conductivity and have been widely investigated as electrode materials for use in solid-oxide fuel cells. Recently, samarium nickelate SmNiO₃ was found experimentally to show promising potential for use in proton-conducting fuel cells. To understand the ionic conductivity of SmNiO₃, the oxygen and proton diffusion therein are investigated via density functional theory calculations in this work. Based on the vacancy hopping mechanism, oxygen diffusion in SmNiO₃ shows a migration barrier of 0.84 eV. The proton diffusion is studied in terms of different diffusion mechanisms, including reorientation, intraoctahedral, and interoctahedral hopping. The migration barrier for intraoctahedral migration is calculated to be lower than that for interoctahedral hopping. To realize long-range diffusion, the proton is predicted to exhibit reorientation and intraoctahedral hopping. These findings provide a theoretical guide for the development of mixed ionic and electronic perovskite conductors.

previous article DFT and TD-DFT studies of new pentacene-based organic molecules as a donor material for bulk-heterojunction solar cells

next article A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures

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

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 340 Zeitschriften

aus folgenden Fachgebieten:

Bauwesen + Immobilien
Business IT + Informatik
Finance + Banking
Management + Führung
Marketing + Vertrieb
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

Ormerod, R.M.: Solid oxide fuel cells. Chem. Soc. Rev. 32, 17–28 (2003). https://doi.org/10.1039/b105764m CrossRef

Adler, S.B.: Factors governing oxygen reduction in solid oxide fuel cell cathodes. Chem. Rev. 104, 4791–4843 (2004). https://doi.org/10.1021/cr020724o CrossRef

Pavone, M., Ritzmann, A.M., Carter, E.A.: Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials. Energy Environ. Sci. 4, 4933 (2011). https://doi.org/10.1039/c1ee02377b CrossRef

Shao, Z., Halle, S.M.: A high-performance cathode for the next generation of solid-oxide fuel cells. Nature 431, 170–173 (2004). https://doi.org/10.1038/nature02863 CrossRef

Huang, Y.-H., Dass, R.I., Xing, Z.-L., Goodenough, J.B.: Double perovskites as anode materials for solid-oxide fuel cells. Science 312, 254–257 (2006). https://doi.org/10.1126/science.1125877 CrossRef

Zhang, W., Fujii, K., Niwa, E., Hagihala, M., Kamiyama, T., Yashima, M.: Oxide-ion conduction in the Dion–Jacobson phase CsBi₂Ti₂NbO_10−δ. Nat. Commun. 11, 1224 (2020). https://doi.org/10.1038/s41467-020-15043-z CrossRef

Kuklja, M.M., Mastrikov, Y.A., Jansang, B., Kotomin, E.A.: The intrinsic defects, disordering, and structural stability of Ba_xSr_1–xCo_yFe_1–yO_3–δ Perovskite solid solutions. J. Phys. Chem. C 116, 18605–18611 (2012). https://doi.org/10.1021/jp304055s CrossRef

Walker, E., Ammal, S.C., Suthirakun, S., Chen, F., Terejanu, G.A., Heyden, A.: Mechanism of sulfur poisoning of Sr₂Fe_1.5Mo_0.5O_6−δ perovskite anode under solid oxide fuel cell conditions. J. Phys. Chem. C 118, 23545–23552 (2014). https://doi.org/10.1021/jp507593k CrossRef

Zhao, S., Gao, L., Lan, C., Pandey, S.S., Hayase, S., Ma, T.: First principles analysis of oxygen vacancy formation and migration in Sr₂BMoO₆ (B = Mg Co, Ni). RSC Adv. 6, 31968–31975 (2016). https://doi.org/10.1039/C6RA02297A CrossRef

10.

Mastrikov, Y.A., Kuklja, M.M., Kotomin, E.A., Maier, J.: First-principles modelling of complex perovskite (Ba_1−xSr_x)(Co_1−yFe_y)O_3−δ for solid oxide fuel cell and gas separation membrane applications. Energy Environ. Sci. 3, 1544 (2010). https://doi.org/10.1039/c0ee00096e CrossRef

11.

Han, J.W., Yildiz, B.: Mechanism for enhanced oxygen reduction kinetics at the (La,Sr)CoO_3−δ/(La,Sr)₂CoO_4+δ hetero-interface. Energy Environ. Sci. 5, 8598 (2012). https://doi.org/10.1039/c2ee03592h CrossRef

12.

Zhao, S., Gao, L., Lan, C., Pandey, S.S., Hayase, S., Ma, T.: Oxygen vacancy formation and migration in double perovskite Sr₂CrMoO₆: a first-principles study. RSC Adv. 6, 43034–43040 (2016). https://doi.org/10.1039/C6RA05581H CrossRef

13.

Gao, Z., Mogni, L.V., Miller, E.C., Railsback, J.G., Barnett, S.A.: A perspective on low-temperature solid oxide fuel cells. Energy Environ. Sci. 9, 1602–1644 (2016). https://doi.org/10.1039/C5EE03858H CrossRef

14.

Yang, L., Wang, S., Blinn, K., Liu, M., Liu, Z., Cheng, Z., Liu, M.: Enhanced sulfur and coking tolerance of a mixed ion conductor for SOFCs: BaZr_0.1Ce_0.7Y_0.2−xYb_xO₃. Science 326, 126–129 (2009). https://doi.org/10.1126/science.1174811 CrossRef

15.

Zuo, C., Zha, S., Liu, M., Hatano, M., Uchiyama, M.: Ba(Zr_0.1Ce_0.7Y_0.2)O_3–δ as an electrolyte for low-temperature solid-oxide fuel cells. Adv. Mater. 18, 3318–3320 (2006). https://doi.org/10.1002/adma.200601366 CrossRef

16.

Iwahara, H., Esaka, T., Uchida, H., Maeda, N.: Proton conduction in sintered oxides and its application to steam electrolysis for hydrogen production. Solid State Ionics 3–4, 359–363 (1981). https://doi.org/10.1016/0167-2738(81)90113-2 CrossRef

17.

Iwahara, H., Uchida, H., Tanaka, S.: High temperature type proton conductor based on SrCeO₃ and its application to solid electrolyte fuel cells. Solid State Ionics 9–10, 1021–1025 (1983). https://doi.org/10.1016/0167-2738(83)90125-X CrossRef

18.

Zhou, W., Shao, Z.: Fuel cells: Hydrogen induced insulation. Nat. Energy (2016). https://doi.org/10.1038/nenergy.2016.78 CrossRef

19.

Shi, J., Zhou, Y., Ramanathan, S.: Colossal resistance switching and band gap modulation in a perovskite nickelate by electron doping. Nat. Commun. 5, 1–9 (2014). https://doi.org/10.1038/ncomms5860 CrossRef

20.

Zhou, Y., Guan, X., Zhou, H., Ramadoss, K., Adam, S., Liu, H., Lee, S., Shi, J., Tsuchiya, M., Fong, D.D., Ramanathan, S.: Strongly correlated perovskite fuel cells. Nature 534, 231–234 (2016). https://doi.org/10.1038/nature17653 CrossRef

21.

Yoo, P., Liao, P.: Metal-to-insulator transition in SmNiO₃ induced by chemical doping: a first principles study. Mol. Syst. Des. Eng. 3, 264–274 (2018). https://doi.org/10.1039/C8ME00002F CrossRef

22.

Hermet, J., Torrent, M., Bottin, F., Dezanneau, G., Geneste, G.: Hydrogen diffusion in the protonic conductor BaCe_1−xGd_xO_3−x from density functional theory. Phys. Rev. B. 87, 104303 (2013). https://doi.org/10.1103/PhysRevB.87.104303 CrossRef

23.

Dawson, J.A., Miller, J.A., Tanaka, I.: First-principles insight into the hydration ability and proton conduction of the solid state proton conductor, Y and Sn co-doped BaZrO₃. Chem. Mater. 27, 901–908 (2015). https://doi.org/10.1021/cm504110y CrossRef

24.

Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R.A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H.-Y., Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N.L., Nguyen, H.-V., Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A.P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., Baroni, S.: Advanced capabilities for materials modelling with Quantum ESPRESSO. J. Phys. Condens. Matter. 29, 465901 (2017). https://doi.org/10.1088/1361-648X/aa8f79 CrossRef

25.

Blöchl, P.E.: Projector augmented-wave method. Phys. Rev. B Condens. Matter Mater. Phys. 50, 17953–17979 (1994). https://doi.org/10.1103/PhysRevB.50.17953 CrossRef

26.

Monkhorst, H., Pack, J.: Special points for Brillouin zone integrations. Phys. Rev. B 13, 5188–5192 (1976). https://doi.org/10.1103/PhysRevB.13.5188 MathSciNetCrossRef

27.

Cococcioni, M., de Gironcoli, S.: Linear response approach to the calculation of the effective interaction parameters in the LDA + U method. Phys. Rev. B Condens. Matter. Mater Phys. 71, 035105 (2005). https://doi.org/10.1103/PhysRevB.71.035105 CrossRef

28.

Otero-de-la-Roza, A., Johnson, E.R.: Van der Waals interactions in solids using the exchange-hole dipole moment model. J. Chem. Phys. 136, 174109 (2012). https://doi.org/10.1063/1.4705760 CrossRef

29.

Henkelman, G., Uberuaga, B.P., Jónsson, H.: A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 113, 9901–9904 (2000). https://doi.org/10.1063/1.1329672 CrossRef

30.

Henkelman, G., Jónsson, H.: Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J. Chem. Phys. 113, 9978–9985 (2000). https://doi.org/10.1063/1.1323224 CrossRef

31.

Lan, C., Zhao, S., Luo, J., Fan, P.: First-principles study of anion diffusion in lead-free halide double perovskites. Phys. Chem. Chem. Phys. 20, 24339–24344 (2018). https://doi.org/10.1039/C8CP04150D CrossRef

32.

Lan, C., Luo, J., Dou, M., Zhao, S.: First-principles calculations of the oxygen-diffusion mechanism in mixed Fe/Ti perovskites for solid-oxide fuel cells. Ceram. Int. 45, 17646–17652 (2019). https://doi.org/10.1016/j.ceramint.2019.05.330 CrossRef

33.

Sun, M., Chou, J.P., Hu, A., Schwingenschlögl, U.: Point defects in blue phosphorene. Chem. Mater. (2019). https://doi.org/10.1021/acs.chemmater.9b02871 CrossRef

34.

Henry, P.F., Weller, M.T., Wilson, C.C.: Variable temperature powder neutron diffraction study of SmNiO₃ through its M-I transition using a combination of samarium and nickel isotopic substitution. Chem. Mater. 14, 4104–4110 (2002). https://doi.org/10.1021/cm021192v CrossRef

35.

Muñoz-García, A.B., Pavone, M., Carter, E.A.: Effect of antisite defects on the formation of oxygen vacancies in Sr₂FeMoO₆: implications for ion and electron transport. Chem. Mater. 23, 4525–4536 (2011). https://doi.org/10.1021/cm201799c CrossRef

36.

Muñoz-García, A.B., Ritzmann, A.M., Pavone, M., Keith, J.A., Carter, E.A.: Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics. Acc. Chem. Res. (2014). https://doi.org/10.1021/ar4003174 CrossRef

37.

Ritzmann, A.M., Muñoz-García, A.B., Pavone, M., Keith, J.A., Carter, E.A.: Ab initio DFT + U analysis of oxygen vacancy formation and migration in La_1–xSr_xFeO_3–δ (x = 0, 0.25, 0.50). Chem. Mater. 25, 3011–3019 (2013). https://doi.org/10.1021/cm401052w CrossRef

38.

Ritzmann, A.M., Pavone, M., Muñoz-García, A.B., Keith, J.A., Carter, E.A.: Ab initio DFT + U analysis of oxygen transport in LaCoO₃: the effect of Co³⁺ magnetic states. J. Mater. Chem. A 2, 8060–8074 (2014). https://doi.org/10.1039/c4ta00801d CrossRef

Title: A first-principles study of the proton and oxygen migration behavior in the rare-earth perovskite SmNiO3
Authors: Chunfeng Lan
Huanhuan Li
Shuai Zhao
Publication date: 25-04-2020
Publisher: Springer US
Published in: Journal of Computational Electronics / Issue 3/2020
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-020-01501-w

Springer Professional

Abstract

Please log in to get access to your license.

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

Springer Professional "Wirtschaft+Technik"

Springer Professional "Technik"

Springer Professional "Wirtschaft"

Other articles of this Issue 3/2020

Microstrip sensor for product quality monitoring

A source/drain-on-insulator structure to improve the performance of stacked nanosheet field-effect transistors

A charge-plasma-based dual-metal-gate recessed-source/drain dopingless junctionless transistor with enhanced analog and RF performance

Ternary inverter gate designs using OPV5-based single-molecule field-effect transistors

SCDNDTDL: a technique for designing low-power domino circuits in FinFET technology

Ultrawide-bandgap AlGaN-based HEMTs for high-power switching