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.
1. [1]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
2. [2]
  Wang Wang , Yucheng Liu , Shengli Chen . Use of NiFe Layered Double Hydroxide as Electrocatalyst in Oxygen Evolution Reaction: Catalytic Mechanisms, Electrode Design, and Durability. Acta Physico-Chimica Sinica, 2024, 40(2): 2303059-0. doi: 10.3866/PKU.WHXB202303059
3. [3]
  Xinxin YU , Yongxing LIU , Xiaohong YI , Miao CHANG , Fei WANG , Peng WANG , Chongchen WANG . Photocatalytic peroxydisulfate activation for degrading organic pollutants over the zero-valent iron recovered from subway tunnels. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 864-876. doi: 10.11862/CJIC.20240438
4. [4]
  Tongqi Ye , Yanqing Wang , Qi Wang , Huaiping Cong , Xianghua Kong , Yuewen Ye . Reform of Classical Thermodynamics Curriculum from the Perspective of Computational Chemistry. University Chemistry, 2025, 40(7): 387-392. doi: 10.12461/PKU.DXHX202409128
5. [5]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
6. [6]
  Shitao Fu , Jianming Zhang , Cancan Cao , Zhihui Wang , Chaoran Qin , Jian Zhang , Hui Xiong . Study on the Stability of Purple Cabbage Pigment. University Chemistry, 2024, 39(4): 367-372. doi: 10.3866/PKU.DXHX202401059
7. [7]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
8. [8]
  Jiaxi Xu , Yuan Ma . Influence of Hyperconjugation on the Stability and Stable Conformation of Ethane, Hydrazine, and Hydrogen Peroxide. University Chemistry, 2024, 39(11): 374-377. doi: 10.3866/PKU.DXHX202402049
9. [9]
  Mingxuan Qi , Lanyu Jin , Honghe Yao , Zipeng Xu , Teng Cheng , Qi Chen , Cheng Zhu , Yang Bai . Recent progress on electrical failure and stability of perovskite solar cells under reverse bias. Acta Physico-Chimica Sinica, 2025, 41(8): 100088-0. doi: 10.1016/j.actphy.2025.100088
10. [10]
  Bo YANG , Gongxuan LÜ , Jiantai MA . Corrosion inhibition of nickel-cobalt-phosphide in water by coating TiO₂ layer. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 365-384. doi: 10.11862/CJIC.20240063
11. [11]
  Meng-Yin Wang , Ruo-Bei Huang , Jian-Feng Xiong , Jing-Hua Tian , Jian-Feng Li , Zhong-Qun Tian . Critical Role and Recent Development of Separator in Zinc-Air Batteries. Acta Physico-Chimica Sinica, 2024, 40(6): 2307017-0. doi: 10.3866/PKU.WHXB202307017
12. [12]
  Xiaotian ZHU , Fangding HUANG , Wenchang ZHU , Jianqing ZHAO . Layered oxide cathode for sodium-ion batteries: Surface and interface modification and suppressed gas generation effect. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 254-266. doi: 10.11862/CJIC.20240260
13. [13]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
14. [14]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
15. [15]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
16. [16]
  Hailian Tang , Siyuan Chen , Qiaoyun Liu , Guoyi Bai , Botao Qiao , Liu Fei . Stabilized Rh/hydroxyapatite Catalyst for Furfuryl Alcohol Hydrogenation: Application of Oxidative Strong Metal-Support Interactions in Reducing Conditions. Acta Physico-Chimica Sinica, 2025, 41(4): 2408004-0. doi: 10.3866/PKU.WHXB202408004
17. [17]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
18. [18]
  Wei Sun , Yongjing Wang , Kun Xiang , Saishuai Bai , Haitao Wang , Jing Zou , Arramel , Jizhou Jiang . CoP Decorated on Ti₃C₂T_x MXene Nanocomposites as Robust Electrocatalyst for Hydrogen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308015-0. doi: 10.3866/PKU.WHXB202308015
19. [19]
  Xiaochen Zhang , Fei Yu , Jie Ma . Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-0. doi: 10.3866/PKU.WHXB202311026
20. [20]
  Yihan Xue , Xue Han , Jie Zhang , Xiaoru Wen . NCQDs修饰FeOOH基复合材料的制备及其电容脱盐性能. Acta Physico-Chimica Sinica, 2025, 41(7): 100072-0. doi: 10.1016/j.actphy.2025.100072

Get Citation

PDF

XML

Metrics

PDF Downloads(23)
Abstract views(949)
HTML views(186)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142