Citation: Jia-song ZHANG, Hui WANG, Ning WANG, Jian-wei SUN, Jian-cheng YANG. Adsorption of CO on Cu₁/CeO₂(110) surface with different oxygen defects: DFT + U[J]. Journal of Fuel Chemistry and Technology, ;2022, 50(3): 326-336. doi: 10.1016/S1872-5813(21)60149-4 shu

Adsorption of CO on Cu₁/CeO₂(110) surface with different oxygen defects: DFT + U

1.
School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150006, China
2.
School of Energy and Environmental Engineering, Hebei University of Technology, Tianjin 300000, China

Corresponding author: Hui WANG, wanghui_hb@hit.edu.cn
Received Date: 6 July 2021
Revised Date: 28 August 2021

Figures(11)

Adsorption of CO on ideal and oxygen deficient Cu₁/CeO₂(110) surfaces was studied by density functional theory (DFT), and the adsorption characteristics of CO molecules at different sites on the modelled catalyst surface were calculated and analyzed. The results show that Cu-doping can significantly improve the adsorption performance of CO on the catalyst surface. The top position is the most stable adsorption site of CO, but the adsorption of CO on empty acupoints is very weak. Compared with the ideal surface, the linear defect structure can promote the adsorption of CO on the catalyst surface. The PDOS analysis of adsorption configuration shows that a large number of orbital hybridization may be the reason for the strong adsorption performance of CO on Cu₁/CeO₂(110) surface.
- adsorption,
- CO-SCR,
- oxygen vacancy,
- density functional theory,
- Cu doped
1. [1]
  CHENG X X, SU D X, WANG Z Q, MA C Y, WANG M X. Catalytic reduction of nitrogen oxide by carbon monoxide, methane and hydrogen over transition metals supported on BEA zeolites[J]. Int J Hydrog Energy,2018,43(48):21969−21981. doi: 10.1016/j.ijhydene.2018.09.206
2. [2]
  XU Z C, LI Y R, LIN Y T, ZHU T Y. A review of the catalysts used in the reduction of NO by CO for gas purification[J]. Environ Sci Pollut Res,2020,27(4):6723−6748.
3. [3]
  TAN Guan-xi, CHI Yao-ling, LI Shuang, YI Yu-feng, JIN Guang-zhou. Study on catalytic reduction of NO by manganese zirconium complex oxide CO[J]. J Fuel Chem Technol,2019,47(10):1258−1264. doi: 10.3969/j.issn.0253-2409.2019.10.013
4. [4]
  ZHOU Y, CHEN A, NING J, SHEN W J. Electronic and geometric structure of the copper-ceria interface on Cu/CeO₂ catalysts[J]. Chin J Catal,2020,41(6):928−937. doi: 10.1016/S1872-2067(20)63540-9
5. [5]
  ZHOU L, LI X X, YAO Z, CHEN Z W, HONG M, ZHU R S, LIANG Y Y, ZHAO J. Transition-metal doped ceria microspheres with nanoporous structures for CO oxidation[J]. Sci Rep,2016,6(1):23900. doi: 10.1038/srep23900
6. [6]
  DAI Xiao-xia, JIANG Wei-yu, WANG Wang-long, WENG Xiao-le, SHANG Yuan, XUE Ye-hui, WU Zhong-biao. Study on the application of transition metal modified cerium based catalyst for CO-SCR denitrification by supercritical hydrothermal synthesis[J]. Chin J Catal,2018,39(4):728−735. doi: 10.1016/S1872-2067(17)63008-0
7. [7]
  GAMARRA D, CÁMARA A L, MONTE M, RASMUSSEN S B, CHINCHILLA L E, HUNGRÍA A B, MUNUERA G, GYORFFY N, SCHAY Z, CORBERÁN A C, CONESA J C, ARIAS A M. Preferential oxidation of CO in excess H₂ over CuO/CeO₂ catalysts: Characterization and performance as a function of the exposed face present in the CeO₂ support[J]. Appl Catal B: Environ,2013,130:224−238.
8. [8]
  WONG K, ZENG Q, YU A. Interfacial synergistic effect of the Cu monomer or CuO dimer modified CeO₂(111) catalyst for CO oxidation[J]. Chem Eng J,2011,174(1):408−412. doi: 10.1016/j.cej.2011.09.020
9. [9]
  CHEN A, YU X, ZHOU Y, MIAO S, LI Y, KULD S, SEHESTED J, LIU J Y, AOKI T, HONG S, CAMELLONE M F, FABRIS S, NING J, JIN C C, YANG C W, NEFEDOV A, WÖLL C, WANG Y M, SHEN W J. Structure of the catalytically active copper-ceria interfacial perimeter[J]. Nat Catal,2019,2:334−341. doi: 10.1038/s41929-019-0226-6
10. [10]
  CUI L X, TANG Y H, ZHANG H, HECTOR LG Jr, OUYANG C Y, SHI S Q, LI H, CHEN L Q. First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO₂(110)[J]. Phys Chem Chem Phys,2012,14(6):1923−33. doi: 10.1039/c2cp22720g
11. [11]
  SONG Y L, YIN L L, ZHANG J, HU P, GONG X Q, LU G Z. A DFT + U study of CO oxidation at CeO₂(110) and (111) surfaces with oxygen vacancies[J]. Surf Sci,2013,618:140−147. doi: 10.1016/j.susc.2013.09.001
12. [12]
  NILIUS N. Oxygen Vacancies in the CeO₂(111) Surface and Their Relevance for Adsorption Processes-ScienceDirect[C]// Encyclopedia of Interfacial Chemistry, Oxford: Elsevier, 2018: 182–188.
13. [13]
  JIA H L, REN B G, LI M, LIU X J, WU J X, TAN X. Structure and electronic properties of Si-doped CeO₂(111) surface by the first principle method[J]. Solid State Commun,2018,277:45−49. doi: 10.1016/j.ssc.2018.04.008
14. [14]
  REN D D, GUI K T. Study of the adsorption of NH₃ and NO_x on the nano-γFe₂O₃(001) surface with density functional theory[J]. Appl Surf Sci,2019,487:171−179. doi: 10.1016/j.apsusc.2019.04.250
15. [15]
  CHANSAI S, BURCH R, HARDACRE C, NORTON D, BAO X Y, LEWIS L. Investigating the promotional effect of methanol on the low temperature SCR reaction on Ag/Al₂O₃[J]. Appl Catal B: Environ,2014,160−161:356−64. doi: 10.1016/j.apcatb.2014.05.040
16. [16]
  DELLEY B. From molecules to solids with the DMol³ approach[J]. J Chem Phys,2000,113:7756. doi: 10.1063/1.1316015
17. [17]
  PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Phys Rev Lett,1998,77(18):3865−3868.
18. [18]
  ANDERSSON D A, SIMAK S I, JOHANSSON B, ABRIKOSOV I A, SKORODUMOVA N V. Modeling of Ce₂, Ce₂O₃, and CeO_2−x in the LDA + U formalism[J]. Phys Rev B,2007,75(3):035109. doi: 10.1103/PhysRevB.75.035109
19. [19]
  JIA Hui-ling, LI Mei, LI Xue-yan, LIU Xue-jie. Study on mechanical properties and electronic structure of CeO₂ under external pressure by DFT + U method[J]. Chin J Rare Metals,2016,40(6):600−605.
20. [20]
  YANG C, ZHAO Z Y, LIU Q J. Theoretical study of CO oxidation on Au₁/Co₃O₄ (110) single atom catalyst using density functional theory calculations[J]. Mater Sci Semicond Process,2020,123:105578.
21. [21]
  YANG X F, WANG A, QIAO B, LI J, ZHANG T. Single-atom catalysts: A new frontier in heterogeneous catalysis[J]. Acc Chem Res,2013,46(8):1740. doi: 10.1021/ar300361m
22. [22]
  LUCCI F R, LIU J L, MARCINKOWSKI M D, YANG M, ALLARD L F, STEPHANOPOULOS M F, SYKES E C H. Selective hydrogenation of 1, 3-butadiene on platinum-copper alloys at the single-atom limit[J]. Nat Commun,2015,6:8550. doi: 10.1038/ncomms9550
23. [23]
  MENG Yu, LIU Xiao-yan, BAI Miao-miao, WANG Ying, MA Ya-jun, CAO Zhi. First-principles study on the CO adsorption properties and electronic properties of Fe (111) surface modified by Cu single atom[J]. J Fuel Chem Technol,2020,48(4):440−447. doi: 10.3969/j.issn.0253-2409.2020.04.007
24. [24]
  YANG Z X, YU X H, LU Z S, LI S F, HERMANSSON K. Oxygen vacancy pairs on CeO₂(110): A DFT + U study[J]. Phys Lett A,2009,373(31):2786−2792. doi: 10.1016/j.physleta.2009.05.055
25. [25]
  ZHANG Jie, GONG Xue-qing, LU Guan-zhong. DFT + U study of the CO + NO_x reaction on a CeO₂(110)-supported Au nanoparticle[J]. Chin J Catal,2014,35(8):1305−1317. doi: 10.1016/S1872-2067(14)60168-6
26. [26]
  YUAN Jin-huan, TENG Bo-tao, ZHAO Yue, ZHAO Yun, LUO Meng-fei. Density functional theory study on adsorption of noble metal atoms on CeO₂ (111) surface[J]. J Fuel Chem Technol,2012,40(1):124−128. doi: 10.3969/j.issn.0253-2409.2012.01.020
27. [27]
  YANG Y J, LIU J, ZHANG B K, LIU F. Density functional theory study on the heterogeneous reaction between Hg0 and HCl over spinel-type MnFe₂O₄[J]. Chem Eng J,2017,308:897−903. doi: 10.1016/j.cej.2016.09.128
28. [28]
  CHEN L J, TANG Y H, CUI L X, OUYANG C Y, SHI S Q. Charge transfer and formation of Ce³⁺ upon adsorption of metal atom M (M = Cu, Ag, Au) on CeO₂ (100) surface[J]. J Power Sources,2013,234(15):69−81.
29. [29]
  KIRFEL A, EICHHORN K. Accurate structure analysis with synchrotron radiation. The electron density in Al₂O₃ and Cu₂O[J]. Acta Cryst,1990,46(4):271−284. doi: 10.1107/S0108767389012596
30. [30]
  SONG Z J, WANG B, YU J, MA C, ZHOU C S, CHEN T, YAN Q Q, WANG K, SUN L S. Density functional study on the heterogeneous oxidation of NO over α-Fe₂O₃ catalyst by H₂O₂: Effect of oxygen vacancy[J]. Appl Surf Sci,2017,413:292−301. doi: 10.1016/j.apsusc.2017.04.011
31. [31]
  HURTADO A O, AEZ R, SIERRAALTA A. DFT + U study of the electronic structure changes of WO₃ monoclinic and hexagonal surfaces upon Cu, Ag, and Au adsorption. Applications for CO adsorption[J]. Surf Sci,2021,714:121907.
32. [32]
  LU W, CUI S, GUO H. Study the low-temperature SCR property of M-doped (M=Ni, Cr, Co, Se, Sn) MnO₂ (100) through density functional theory (DFT): Improvement of sulfur poisoning resistance[J]. Mol Catal,2018,459:31−37. doi: 10.1016/j.mcat.2018.08.020
33. [33]
  MUKHERJEE D, REDDY B M. Noble metal-free CeO₂-based mixed oxides for CO and soot oxidation[J]. Catal Today,2017,309:227−235.
34. [34]
  ESCH F, FABRIS S, ZHOU L, MONTINI T, AFRICH C, FORNASIERO P, COMELLI G, COMELLI G. Electron localization determines defect formation on ceria substrates[J]. Sci,2005,309(5735):752−755. doi: 10.1126/science.1111568
35. [35]
  MA J L, YE F, OU D R, LI L L, MORI T. Structures of defect clusters on ceria {111} surface[J]. J Phys Chem C,2012,116(49):25777−25782. doi: 10.1021/jp306699r
36. [36]
  HAN Zhong-kang. First principles study on surface chemical properties and catalytic performance of ceria system[D]. Shanghai: Graduate School of the Chinese Academy of Sciences (Shanghai Institute of Applied Physics), 2015.
37. [37]
  ZHANG R, SZANYI J, GAO F, MCEWEN J S. The interaction of reactants, intermediates and products with Cu ions in Cu-SSZ-13 NH₃ SCR catalysts: An energetic and ab initio X-ray absorption modeling study[J]. Catal Sci Technol,2016,6(15):5812−5829. doi: 10.1039/C5CY02252E
38. [38]
  XU H X, CHENG D J, CAO D P, ZENG X C. A universal principle for a rational design of single-atom electrocatalysts[J]. Nat Catal,2018,1:339−348. doi: 10.1038/s41929-018-0063-z
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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

Adsorption of CO on Cu1/CeO2(110) surface with different oxygen defects: DFT + U

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通讯作者: 陈斌, bchen63@163.com

Adsorption of CO on Cu₁/CeO₂(110) surface with different oxygen defects: DFT + U