Citation: NIU Xiao-chen, CAO Dong-bo, ZHANG Bin, LIU Xing-chen, WEN Xiao-dong, QIN Yong, WANG Jian-guo. Surface structure of zinc ferrite (311)-A density functional theory study[J]. Journal of Fuel Chemistry and Technology, ;2018, 46(8): 985-991. shu

Surface structure of zinc ferrite (311)-A density functional theory study

1.
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China
2.
University of Chinese Academy of Sciences, Beijing 100049, China
3.
National Energy(Synthetic Liquids) Center, Synfuels China Research, Beijing 101407, China

Corresponding author: CAO Dong-bo, caodongbo@sxicc.ac.cn
Received Date: 19 March 2018
Revised Date: 31 May 2018

Fund Project: the National Natural Science Foundation of China 91545121The project was supported by the National Natural Science Foundation of China (21473229, 91545121, 21273266)the National Natural Science Foundation of China 21273266the National Natural Science Foundation of China 21473229

Figures(7)

Zinc ferrite (ZnFe₂O₄) nanoparticles were synthesized by atomic layer deposition (ALD).The structure, magnetic and electronic properties of ZnFe₂O₄ were investigated by density functional theory (DFT) and atomic thermodynamics methods; the stabilities of ZnFe₂O₄ (311) surface with six different terminations were considered and the surface energies were related to O and Zn chemical potential corresponding to environment.The results indicate that bulk ZnFe₂O₄ has a normal spinel structure; it is an antiferromagnetic semiconductor with a band gap of 1.91 eV.Only four out of six possible terminations, that is, O₁, O₂, Fe₂ and Zn₂ terminations, can be stable within allowed region.In particular, the O₁ termination is stable over a wide range of △μ_O under Zn-rich conditions (△μ_Zn=0 eV), whereas the O₂ termination turns to be most stable in Zn-poor environment (△μ_Zn=-3.88 eV).
- atomic layer deposition,
- DFT,
- atomic thermodynamics methods,
- ZnFe₂O₄,
- magnetic properties,
- stability
1. [1]
  TECHALERTMANEE T, CHANCHAROENRITH S, NAMKAJORN M, KIATISEVI S, CHAICHAROENWIMOLKUL L, SOMSOOK E. Facile synthesis of zinc-iron mixed oxide/carbon nanocomposites as nanocatalysts for the degration of methylene blue[J]. Mater Lett, 2015,145:224-228. doi: 10.1016/j.matlet.2015.01.079
2. [2]
  CAO Feng, LI Xin-yong, QU Zhen-guo, CHEN Guo-hua. Nanocrystalline ZnFe₂O₄ catalyst for decolorization of acid orange Ⅱ[J]. Environ Poll Control, 2006,28(12):891-894. doi: 10.3969/j.issn.1001-3865.2006.12.004
3. [3]
  SHINDE M M, SAWANT M R. Liquid phase Friedel-Crafts alkylation over mixed metal oxide catalyst[J]. J Chin Chem Soc, 2003,50(6):1221-1226. doi: 10.1002/jccs.v50.6
4. [4]
  LEE H, JUNG J C, KIM H, CHUNG Y M, KIM T J, LEE S J, OH S H, KIM Y S, SONG I K. Effect of pH in the preparation of ZnFe₂O₄ for oxidative dehydrogenation of n-butene to 1, 3-butadiene:Correlation between catalytic performance and surface acidity of ZnFe₂O₄[J]. Catal Commun, 2008,9(6):1137-1142. doi: 10.1016/j.catcom.2007.10.023
5. [5]
  SUN M Y, CHEN Y J, TIAN G H, WU A P, YAN H J, FU H G. Stable mesoporous ZnFe₂O₄ as an efficient electrocatalyst for hydrogen evolution reaction[J]. Electrochim Acta, 2016,190:186-192. doi: 10.1016/j.electacta.2015.12.166
6. [6]
  LIN S, ZHANG D, PAN X L, DU Y X, LIU J, FAN D Y, WANG Y G, BI K, LEI M. New route to monodispersed zinc ferrite nanoparticles and its excellent oxygen reduction reaction property[J]. J Nanosci Nanotechnol, 2017,17(5):2917-2922. doi: 10.1166/jnn.2017.13039
7. [7]
  DAS P, DUTTA A, BHAUMIK A, MUKHOPADHYAY C. Heterogeneous ditopic ZnFe₂O₄ catalyzed synthesis of 4H-pyrans:Further conversion to 1, 4-DHPs and report of functional group interconversion from amide to ester[J]. Green Chem, 2014,16(3):1426-1435. doi: 10.1039/C3GC42095G
8. [8]
  SOLIMAN S, ELFALAKY A, FECHER G H, CLAUDIA F. Electronic structure calculations for ZnFe₂O₄[J]. Phys Rev B, 2011,83(8)085205(1/6).
9. [9]
  CHENG C. Long-range antiferromagnetic interactions in ZnFe₂O₄ and CdFe₂O₄:Density functional theory calculations[J]. Phys Rev B, 2008,78(13)132403(1/4).
10. [10]
  YAO J H, LI Y W, LI X H, LE S R. Density functional theory investigations on the structure and electronic properties of normal spinel ZnFe₂O₄[J]. Integr Ferroelectr, 2013,145(1):17-23. doi: 10.1080/10584587.2013.788310
11. [11]
  WANG X Q, CHEN L, FAN Q B, FAN J X, XU G L, YAN M H, HENDERSON M J, COURTOIS J, KUN X. Lactoferrin-assisted synthesis of zinc ferrite nanocrystal:Its magnetic performance and photocatalytic activity[J]. J Alloys Compd, 2015,652:132-138. doi: 10.1016/j.jallcom.2015.08.228
12. [12]
  SUN M Y, CHEN Y J, TIAN G H, WU A P, YAN H J, FU H G. Stable mesoporous ZnFe₂O₄ as an efficient electrocatalyst for hydrogen evolution reaction[J]. Electrochim Acta, 2016,190:186-192. doi: 10.1016/j.electacta.2015.12.166
13. [13]
  YAO Y J, QIN J C, CHEN H, WEI F Y, LIU X T, WANG J L, WANG S B. One-pot approach for synthesis of N-doped TiO₂/ZnFe₂O₄ hybrid as an efficient photocatalyst for degradation of aqueous organic pollutants[J]. J Hazard Mater, 2015,291:28-37. doi: 10.1016/j.jhazmat.2015.02.042
14. [14]
  LU D B, ZHANG Y, LIN S X, WANG L T, WANG C M. Synthesis of magnetic ZnFe₂O₄/graphene composite and its application in photocatalytic degradation of dyes[J]. J Alloys Compd, 2013,579(4):336-342.
15. [15]
  DOM R, CHARY A, SADANANDA S, RAGHAVAN H, NEHA Y, BORSE P H. Solar hydrogen generation from spinel ZnFe₂O₄ photocatalyst:effect of synthesis methods[J]. Int J Energy Res, 2015,39(10):1378-1390. doi: 10.1002/er.v39.10
16. [16]
  ZHANG J K, CHEN C Q, YAN W J, DUAN F F, ZHANG B, GAO Z, QIN Y. Ni nanoparticles supported on CNTs with excellent activity produced by atomic layer deposition for hydrogen generation from hydrolysis of ammonia borane[J]. Catal Sci Technol, 2017,6(7):2112-2119.
17. [17]
  QIN Y, ZHANG Z K, CUI Z L. Helical carbon nanofibers prepared by pyrolysis of acetylene with a catalyst derived from the decomposition of copper tartrate[J]. Carbon, 2003,41(15):3072-3074. doi: 10.1016/S0008-6223(03)00435-4
18. [18]
  KRESSE G, HAFNER J. Ab initio molecular dynamics for liquid metals[J]. Phys Rev B:Condens Matter Mater Phys, 1993,47(1):558-561. doi: 10.1103/PhysRevB.47.558
19. [19]
  BLÖCHL P E. Projector augmented-wave method[J]. Phys Rev B:Condens Matter Mater Phys, 1994,50(24):17953-17979. doi: 10.1103/PhysRevB.50.17953
20. [20]
  DUDAREV S L, BOTTON G A, SAVRASOV S Y, HUMPHREYS C J, SUTTON A P. Electron-energy-loss spectra and the structural stability of nickel oxide:An LSDA+U study[J]. Phys Rev B:Condens Matter Mater Phys, 1998,57(3)1505. doi: 10.1103/PhysRevB.57.1505
21. [21]
  XIE Y, YU H T, ZHANG G X, FU H G, SUN J Z. First-principles investigation of stability and structural properties of the BaTiO₃ (110) polar surface[J]. J Phys Chem C, 2007,111(17):6343-6349. doi: 10.1021/jp0658997
22. [22]
  REUTER K, SCHEFFLER M. Composition, structure and stability of RuO₂(110) as a function of oxygen pressure[J]. Phys Rev B, 2001,65(3)035406(1/11).
23. [23]
  LUCCHESI S, RUSSO U, GIUSTA A D. Cation distribution in natural Zn-spinels:Franklinite[J]. Eur J Mineral, 1999,11(3):501-511. doi: 10.1127/ejm/11/3/0501
24. [24]
  YAMADA Y, KAMAZAWA K, TSUNODA Y. Interspin interactions in ZnFe₂O₄:Theoretical analysis of neutron scattering study[J]. Phys Rev B, 2002,66(6)064401(1/7).
25. [25]
  SCHIESSL W, POTZEL W, KARZEL H, STEINER M, KALVIUS G M, MARTIN A, KRAUSE M K, HALEVY I, GAL J, SCHÄFER W, WILL G, HILLBERG M, WÄPPLING R. Magnetic properties of the ZnFe₂O₄ spinel[J]. Phys Rev B, 1996,53(14):9143-9152. doi: 10.1103/PhysRevB.53.9143
26. [26]
  CHENG P, LI W, ZHOU T L, JIN Y P, GU M Y. Physical and photocatalytic properties of zinc ferrite doped titania under visible light irradiation[J]. J Photochem Photobiol A, 2004,168(1):97-101.
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沈阳化工大学材料科学与工程学院沈阳 110142