Citation: Wuchen Ding, Weixue Li. First-principles study of NO reduction by CO on transition metal atoms-doped CeO₂(111)[J]. Chinese Journal of Catalysis, ;2014, 35(12): 1937-1943. doi: 10.1016/S1872-2067(14)60169-8 shu

First-principles study of NO reduction by CO on transition metal atoms-doped CeO₂(111)

Wuchen Ding ,
Weixue Li ^,

1.
State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 110623, Liaoning, China

Corresponding author: Weixue Li,
Received Date: 16 May 2014
Available Online: 10 June 2014
Fund Project: 国家自然科学基金(21173210, 21225315) (21173210, 21225315) 国家重点基础研究发展计划(973计划, 2013CB834603) (973计划, 2013CB834603) 中国科学院战略性先导科技专项(XDA09030000). (XDA09030000)

We present here a density functional theory plus U study of NO reduction with CO, catalyzed by a single transition metal atom (TM₁ = Zr₁, Tc₁, Ru₁, Rh₁, Pd₁, Pt₁)-doped CeO₂(111). The catalytic center was identified as the TM dopant in combination with lattice oxygen. The investigation into N₂ selectivity focused on three key elementary steps: gaseous N₂O formation, subsequent re-adsorption, and N-O bond scission to produce N₂. In these steps, Rh₁, Pd₁, and Pt₁/CeO₂(111) exhibit a higher selectivity, whereas the other systems (Zr₁, Tc₁, Ru₁) TM₁/CeO₂ show a lower selectivity. The higher selectivity displayed by Pt₁, Pd₁, and Rh₁ dopants arises from the availability of valence d electrons, which permit the formation of strong chemical bonds with the reactants and intermediates. Calculated results agree well with experimental findings, and the insights gained can be used to guide the rational design of the doped oxides for catalysis.
- Nitrogen oxide reduction,
- Single atom,
- Single transition metal atom/ceria,
- Cleavage,
- Density functional theory plus U
1. [1]
  [1] Herzing A A, Kiely C J, Carley A F, Landon P, Hutchings G J. Science, 2008, 321: 1331
2. [2]
  [2] Turner M, Golovko V B, Vaughan O P H, Abdulkin P, Berenguer-Murcia A, Tikhov M S, Johnson B F G, Lambert R M. Nature, 2008, 454: 981
3. [3]
  [3] Vajda S, Pellin M J, Greeley J P, Marshall C L, Curtiss L A, Ballentine G A, Elam J W, Catillon-Mucherie S, Redfern P C, Mehmood F, Zapol P. Nat Mater, 2009, 8: 213
4. [4]
  [4] Judai K, Abbet S, Wörz A S, Heiz U, Henry C R. J Am Chem Soc, 2004, 126: 2732
5. [5]
  [5] Liu J Y. ChemCatChem, 2011, 3: 934
6. [6]
  [6] Qiao B T, Wang A Q, Yang X F, Allard L F, Jiang Z, Cui Y T, Liu J Y, Li J, Zhang T. Nat Chem, 2011, 3: 634
7. [7]
  [7] Kwak J H, Hu J Z, Mei D H, Yi C W, Kim D H, Peden C H F, Allard L F, Szanyi J. Science, 2009, 325: 1670
8. [8]
  [8] Zhai Y P, Pierre D, Si R, Deng W L, Ferrin P, Nilekar A U, Peng G W, Herron J A, Bell D C, Saltsburg H, Mavrikakis M, Flytzani- Stephanopoulos M. Science, 2010, 329: 1633
9. [9]
  [9] Lin J, Wang A Q, Qiao B T, Liu X Y, Yang X F, Wang X D, Liang J X, Li J, Liu J Y, Zhang T. J Am Chem Soc, 2013, 135: 15314
10. [10]
  [10] Hsu L C, Tsai M K, Lu Y H, Chen H T. J Phys Chem C, 2013, 117: 433
11. [11]
  [11] Chen H T. J Phys Chem C, 2012, 116: 6239
12. [12]
  [12] Mayernick A D, Janik M J. J Catal, 2011, 278: 16
13. [13]
  [13] Tang W, Hu Z P, Wang M J, Stucky G D, Metiu H, McFarland E W. J Catal, 2010, 273: 125
14. [14]
  [14] Chen H T, Chang J G. J Phys Chem C, 2011, 115: 14745
15. [15]
  [15] Chrétien S, Metiu H. Catal Lett, 2006, 107: 143
16. [16]
  [16] Gu X K, Ding W C, Huang C Q, Li W X. Chin J Catal (顾向奎, 丁戊辰, 黄传奇, 李微雪. 催化学报), 2012, 33: 1427
17. [17]
  [17] Yao K, Wang S S, Gu X K, Su H Y, Li W X. Chin J Catal (姚锟, 王莎莎, 顾向奎, 苏海燕, 李微雪. 催化学报), 2013, 34: 1705
18. [18]
  [18] McFarland E W, Metiu H. Chem Rev, 2013, 113: 4391
19. [19]
  [19] Liu G, Gao P X. Catal Sci Technol, 2011, 1: 552
20. [20]
  [20] Liu Z M, Woo S I. Catal Rev-Sci Eng, 2006, 48: 43
21. [21]
  [21] Epling W S, Campbell L E, Yezerets A, Currier N W, Parks J E. Catal Rev-Sci Eng, 2004, 46: 163
22. [22]
  [22] Srinivasan A, Depcik C. Catal Rev-Sci Eng, 2010, 52: 462
23. [23]
  [23] Burch R, Breen J P, Meunier F C. Appl Catal B, 2002, 39: 283
24. [24]
  [24] Liu Z M, Woo S I, Lee W S. J Phys Chem B, 2006, 110: 26019
25. [25]
  [25] Pisanu A M, Gigola C E. Appl Catal B, 1999, 20: 179
26. [26]
  [26] Bera P, Patil K C, Jayaram V, Subbanna G N, Hegde M S. J Catal, 2000, 196: 293
27. [27]
  [27] Hegde M S, Madras G, Patil K C. Acc Chem Res, 2009, 42: 704
28. [28]
  [28] Roy S, Hegde M S. Catal Commun, 2008, 9: 811
29. [29]
  [29] Roy S, Marimuthu A, Hegde M S, Madras G. Appl Catal B, 2007, 71: 23
30. [30]
  [30] Priolkar K R, Bera P, Sarode P R, Hegde M S, Emura S, Kumashiro R, Lalla N P. Chem Mater, 2002, 14: 2120
31. [31]
  [31] Patil K C, Aruna S T, Ekambaram S. Curr Opin Solid State Mater Sci, 1997, 2: 158
32. [32]
  [32] Patil K C, Aruna S T, Mimani T. Curr Opin Solid State Mater Sci, 2002, 6: 507
33. [33]
  [33] González-Velasco J R, Gutiérrez-Ortiz M A, Marc J L, Botas J A, González-Marcos M P, Blanchard G. Appl Catal B, 1999, 22: 167
34. [34]
  [34] Singh P, Hegde M S. Chem Mater, 2009, 21: 3337
35. [35]
  [35] Yeriskin I, Nolan M. J Chem Phys, 2009, 131: 244702
36. [36]
  [36] Nolan M. J Phys Chem C, 2009, 113: 2425
37. [37]
  [37] Nolan M. J Chem Phys, 2009, 130: 144702
38. [38]
  [38] Sharma S, Hu Z P, Zhang P, McFarland E W, Metiu H. J Catal, 2011, 278: 297
39. [39]
  [39] Mayernick A D, Janik M J. J Chem Phys, 2009, 131: 084701
40. [40]
  [40] Ding W C, Gu X K, Su H Y, Li W X. J Phys Chem C, 2014, 118: 12216
41. [41]
  [41] Kresse G, Joubert D. Phys Rev B, 1999, 59: 1758
42. [42]
  [42] Kresse G, Furthmuller J. Comput Mater Sci, 1996, 6: 15
43. [43]
  [43] Kresse G, Furthmuller J. Phys Rev B, 1996, 54: 11169
44. [44]
  [44] Kresse G, Hafner J. Phys Rev B, 1994, 49: 14251
45. [45]
  [45] Kresse G, Hafner J. Phys Rev B, 1993, 48: 13115
46. [46]
  [46] Nolan M. J Mater Chem, 2011, 21: 9160
47. [47]
  [47] Shapovalov V, Metiu H. J Catal, 2007, 245: 205
48. [48]
  [48] Henkelman G, Uberuaga B P, Jonsson H. J Chem Phys, 2000, 113: 9901
49. [49]
  [49] Henkelman G, Jonsson H. J Chem Phys, 2000, 113: 9978
50. [50]
  [50] Yang Z X, Woo T K, Hermansson K. Surf Sci, 2006, 600: 4953
51. [51]
  [51] Skorodumova N V, Baudin M, Hermansson K. Phys Rev B, 2004, 69: 075401
52. [52]
  [52] Li H Y, Wang H F, Gong X Q, Guo Y L, Guo Y, Lu G Z, Hu P. Phys Rev B, 2009, 79: 193401
53. [53]
  [53] Ganduglia-Pirovano M, Da Silva J L F, Sauer J. Phys Rev Lett, 2009, 102: 026101
54. [54]
  [54] Zeng Z H, Da Silva J L F, Li W X. Phys Chem Phys Chem, 2010, 12: 2459
55. [55]
  [55] Bera P, Hegde M S. Catal Surv Asia, 2011, 15: 181
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

First-principles study of NO reduction by CO on transition metal atoms-doped CeO2(111)

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通讯作者: 陈斌, bchen63@163.com

First-principles study of NO reduction by CO on transition metal atoms-doped CeO₂(111)