Citation: YANG Tao, LIU Jin-jia, WANG Yan-dan, WEN Xiao-dong, SHEN Bao-jian. Structures and energetics of CO₂ adsorption on the Fe₃O₄ (111) surface[J]. Journal of Fuel Chemistry and Technology, ;2018, 46(9): 1113-1120. shu

Structures and energetics of CO₂ adsorption on the Fe₃O₄ (111) surface

1.
State Key Laboratory of Heavy Oil Processing, The Key Laboratory of Catalysis of CNPC, College of Chemical Engineering, China University of Petroleum, Beijing 102249, China
2.
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry Chinese Academy of Sciences, Taiyuan 030001, China
3.
Synfuels China Co. Ltd., Beijing 100195, China

Corresponding author: SHEN Bao-jian, baojian@cup.edu.cn
Received Date: 17 April 2018
Revised Date: 27 July 2018

Fund Project: the National Natural Science Foundation of China 21776304the National Natural Science Foundation of China 21473229The project was supported by the National Natural Science Foundation of China (21776304, 21473229, 91545121), the Shanxi Province Science Foundation for Youth (201601D021048) and from Synfuels China, Co. Ltdthe Shanxi Province Science Foundation for Youth 201601D021048the National Natural Science Foundation of China 91545121

Figures(6)

Density functional theory calculations were used to investigate CO₂ adsorption behaviors on Fe_tet1-and Fe_oct2-terminated surface of Fe₃O₄ (111). The results indicated that on the Fe_tet1-terminated surface, the linear CO₂ is favored at 1/5 monolayer (ML), whereas the bent CO₂ bonded to surface O, i.e. carbonate structure, becomes possible at higher coverage. On the Fe_oct2-terminated surface, the bent CO₂ is favored; both carbonate and carboxylate structure are formed at both 1/6 and 1/3 ML. Meanwhile, the Fe_tet1-terminated Fe₃O₄(111) surface has weak coverage effects, whereas the Fe_oct2-terminated Fe₃O₄(111) surface has strong coverage effects; the Fe_oct2-terminated surface is thermodynamically more favorable than the Fe_tet1-terminated surface for CO₂ adsorption.
- Fe₃O₄,
- density functional theory,
- CO₂,
- adsorption
1. [1]
  GEUS W J. Preparation and properties of iron oxide and metallic iron catalysts[J]. Appl Catal A:Gen, 1986,25(1/2):313-333.
2. [2]
  RAO K R, HUGGINS F E, MAHAJAN V, HUFFMAN G P. Mossbauer spectroscopy study of iron-based catalysts used in Fischer-Tropsch synthesis[J]. Top Catal, 1995,2(1/4):71-78.
3. [3]
  ZHANG H B, SCHRADER G L. Characterization of a fused iron catalyst for Fischer-Tropsch synthesis by in situ laser raman spectroscopy[J]. J Catal, 1985,95(1):325-332. doi: 10.1016/0021-9517(85)90038-7
4. [4]
  RETHWISCH D G, DUMESIC J A. Adsorptive and catalytic properties of supported metal oxides Ⅲ. Water-gas shift over supported iron and zinc oxides[J]. J Catal, 1986,101(1):35-42. doi: 10.1016/0021-9517(86)90226-5
5. [5]
  HUANG C S, XU L G, DAVIS B H. Fishcher-Tropsch synthesis:Impact of pretreatment of ultrafine iron oxide upon catalyst structure and selectivity[J]. Fuel Sci Technol Int, 1993,11(5/6):639-664.
6. [6]
  NEWSOME D S. The water-gas shift reaction[J]. Catal Rev Sci Eng, 1980,21(2):275-318. doi: 10.1080/03602458008067535
7. [7]
  ZHANG C L, LI S, WANG L J, WU T H, PENG S Y. Studies on the decomposition of carbon dioxide into carbon with oxygen-deficient magnetite I. Preparation, characterization of magnetite, and its activity of decomposing carbon dioxide[J]. Mater Chem Phys, 2000,62(1):44-51. doi: 10.1016/S0254-0584(99)00169-8
8. [8]
  ZHANG C L, LI S, WANG L J, WU T H, PENG S Y. Studies on the decomposition of carbon dioxide into carbon with oxygen-deficient magnetite Ⅱ. The effects of properties of magnetite on activity of decomposition CO₂ and mechanism of the reaction[J]. Mater Chem Phys, 2000,62(1):52-61. doi: 10.1016/S0254-0584(99)00168-6
9. [9]
  ZHU L, YAO K L, LIU Z L. First-principles study of the polar(111) surface of Fe₃O₄[J]. Phys Rev B, 2006,74(3)035409. doi: 10.1103/PhysRevB.74.035409
10. [10]
  LI Y L, YAO K L, LIU Z L. Structure, stability and magnetic properties of the Fe₃O₄(110) surface:Density functional theory study[J]. Surf Sci, 2007,601(3):876-882. doi: 10.1016/j.susc.2006.10.037
11. [11]
  PENTCHCHEVA R, WENDLER F, MEYERHEIM H L, MORITZ W, JEDRECY N, SCHEFFLER M. Jahn-Teller stabilization of a "Polar" metal oxide surface:Fe₃O₄(001)[J]. Phys Rev Lett, 2005,94(12)126101. doi: 10.1103/PhysRevLett.94.126101
12. [12]
  HUANG D M, CAO D B, LI Y W, JIAO H J. Density function theory study of CO adsorption on Fe₃O₄(111) surface[J]. J Phys Chem B, 2006,110(28):13920-13925. doi: 10.1021/jp0568273
13. [13]
  YANG T, WEN X D, HUO C F, LI Y W, WANG J G, JIAO H J. Carburization of the Fe₃O₄(111) Surface[J]. J Phys Chem C, 2007,112(16):6372-6379.
14. [14]
  PAYNE M C, ALLAN D C, ARIAS T A, JOANNOPOULOS J D. Iterative minimization techniques for ab initio total-energy calculations:Molecular dynamics and conjugate gradients[J]. Rev Mod Phys, 1992,64(4):1045-1097. doi: 10.1103/RevModPhys.64.1045
15. [15]
  MILMAN V, WINKLER B, WHITE J A, PICKARD C J, PAYNE M C, AKHMATASKAYA E V, NOBES R H. Electronic structure, properties, and phase stability of inorganic crystals:A pseudopotential plane-wave study[J]. Int J Quantum Chem, 2000,77(5):895-910. doi: 10.1002/(ISSN)1097-461X
16. [16]
  PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Phys Rev Lett, 1996,77(18):3865-3868. doi: 10.1103/PhysRevLett.77.3865
17. [17]
  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, 1998,57(3):1505-1509. doi: 10.1103/PhysRevB.57.1505
18. [18]
  MENG Y, LIU X W, HUO C F, GUO W P, CAO D B, PENG Q, ALBERT D, XAVIER G, YANG Y, WANG J G, JIAO H J, LI Y W, WEN X D. When density functional approximations meet iron oxides[J]. J Chem Theory Comput, 2016,12(10):5132-5144. doi: 10.1021/acs.jctc.6b00640
19. [19]
  VANDERBILT D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism[J]. Phys Rev B, 1990,41(11):7892-7895. doi: 10.1103/PhysRevB.41.7892
20. [20]
  MONKHORST H J, PACK J D. Special points for Brillonin-zone integrations[J]. Phys Rev B, 1976,13(12):5188-5192. doi: 10.1103/PhysRevB.13.5188
21. [21]
  LOUIE S G, FROYEN S, COHEN M L. Nonlinear ionic pseudopotentials in spin-density-functional calculations[J]. Phys Rev B, 1982,26(4):1738-1742. doi: 10.1103/PhysRevB.26.1738
22. [22]
  NAYAK S K, NOOIJEN M, BERNASEK S L. Electronic structure study of CO adsorption on the Fe(001) surface[J]. J Phys Chem B, 2001,105(1):164-172. doi: 10.1021/jp002314e
23. [23]
  CHENG H S, REISER D B, DEAN S W JR, BAUMERT K. Structure and energetics of iron pentacarbonyl formation at an Fe(100) surface[J]. J Phys Chem B, 2001,105(50):12547-12552. doi: 10.1021/jp0155112
24. [24]
  GE Q, JENKINS S J, KING D A. Localisation of adsorbate-induced demagnetisation:CO chemisorbed on Ni{110}[J]. Chem Phys Lett, 2000,327(3/4):125-130.
25. [25]
  WYCKOFF R W. Crystal Structures (Vol. 2)[M]. 2nd edition, 1982, p5.
26. [26]
  SPENCER N D, SCHOONMAKER R C, SOMORJAI G A. Iron single crystals as ammonia synthesis catalysts:Effect of surface structure on catalyst activity[J]. J Catal, 1982,74(1):129-135. doi: 10.1016/0021-9517(82)90016-1
27. [27]
  TOPSOE H, DUMESIC J A, BOUDART M. Alumina as a textural promoter of iron synthetic ammonia catalysts[J]. J Catal, 1973,28(3):477-488. doi: 10.1016/0021-9517(73)90141-3
28. [28]
  LEMIRE C, MEYER R, HENRICH V E, SHAIKHUTDINOV S K, FREUND H J. The surface structure of Fe₃O₄(111) films as studied by CO adsorption[J]. Surf Sci, 2004,572(1):103-114. doi: 10.1016/j.susc.2004.08.033
29. [29]
  CONDON N G, MURRAY P W, LEIBSLE F M, THORNTON G, LENNIE A R, VAUGHAN D J. Fe₃O₄(111) termination of α-Fe₂O₃(0001)[J]. Surf Sci, 1994,310(1/3):L609-L613.
30. [30]
  WEISS W, RANKE W. Surface chemistry and catalysis on well-defined epitaxial iron-oxide layers[J]. Prog Surf Sci, 2002,70(1):1-151.
31. [31]
  SHAIKHUTDINOV S K, RITTER M, WANG X G, OVER H, WEISS W. Defect structures on epitaxial Fe₃O₄(111) films[J]. Phys Rev B, 1999,60(15/16):11062-11069.
32. [32]
  RITTER M, WEISS W. Fe₃O₄(111) surface structure determined by LEED crystallography[J]. Surf Sci, 1999,432(1/2):81-94.
33. [33]
  WANG S G, CAO D B, LI Y W, WANG J G, JIAO H J. Chemisorption of CO₂ on nickel surfaces[J]. J Phys Chem B, 2005,109(40):18956-18963. doi: 10.1021/jp052355g
34. [34]
  FREUND H J, MESSMER R P. On the bonding and reactivity of CO₂ on metal surfaces[J]. Surf Sci, 1986,172(1):1-30. doi: 10.1016/0039-6028(86)90580-7
35. [35]
  GOPEL W, ROCKER G. Localized and delocalized charge transfer during adsorption on semiconductors:Experiments and cluster calculations on the prototype surface ZnO(1010)[J]. J Vac Sci Technol, 1982,21(2):389-397. doi: 10.1116/1.571788
36. [36]
  GOPEL W. Chemisorption and charge transfer at ionic semiconductor surfaces:Implication in desiging gas sensors[J]. Prog Surf Sci, 1985,20(1):9-103. doi: 10.1016/0079-6816(85)90004-8
37. [37]
  RUNGE F, GOPEL W. Comparative study on the reactivity of polycrystalline and single crystal ZnO surfaces:O₂ and CO₂ interaction[J]. Z Phys Chem, 1980,123(2):173-192. doi: 10.1524/zpch.1980.123.2.173
38. [38]
  HOTAN W, GOPEL W, HAUL R. Interaction of CO₂ and CO with nonpolar Zinc oxide surfaces[J]. Surf Sci, 1979,83(1):162-180. doi: 10.1016/0039-6028(79)90486-2
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Structures and energetics of CO2 adsorption on the Fe3O4 (111) surface

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Structures and energetics of CO₂ adsorption on the Fe₃O₄ (111) surface