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

doi:10.1016/S1872-2067(14)60169-8

Abstract

Abstract:

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.

Key words: Nitrogen oxide reduction, Single atom, Single transition metal atom/ceria, Cleavage, Density functional theory plus U

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.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(14)60169-8

https://www.cjcatal.com/EN/Y2014/V35/I12/1937

References

[1] Herzing A A, Kiely C J, Carley A F, Landon P, Hutchings G J. Science, 2008, 321: 1331
[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] 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] Judai K, Abbet S, Wörz A S, Heiz U, Henry C R. J Am Chem Soc, 2004, 126: 2732
[5] Liu J Y. ChemCatChem, 2011, 3: 934
[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] 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] 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] 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] Hsu L C, Tsai M K, Lu Y H, Chen H T. J Phys Chem C, 2013, 117: 433
[11] Chen H T. J Phys Chem C, 2012, 116: 6239
[12] Mayernick A D, Janik M J. J Catal, 2011, 278: 16
[13] Tang W, Hu Z P, Wang M J, Stucky G D, Metiu H, McFarland E W. J Catal, 2010, 273: 125
[14] Chen H T, Chang J G. J Phys Chem C, 2011, 115: 14745
[15] Chrétien S, Metiu H. Catal Lett, 2006, 107: 143
[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] 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] McFarland E W, Metiu H. Chem Rev, 2013, 113: 4391
[19] Liu G, Gao P X. Catal Sci Technol, 2011, 1: 552
[20] Liu Z M, Woo S I. Catal Rev-Sci Eng, 2006, 48: 43
[21] Epling W S, Campbell L E, Yezerets A, Currier N W, Parks J E. Catal Rev-Sci Eng, 2004, 46: 163
[22] Srinivasan A, Depcik C. Catal Rev-Sci Eng, 2010, 52: 462
[23] Burch R, Breen J P, Meunier F C. Appl Catal B, 2002, 39: 283
[24] Liu Z M, Woo S I, Lee W S. J Phys Chem B, 2006, 110: 26019
[25] Pisanu A M, Gigola C E. Appl Catal B, 1999, 20: 179
[26] Bera P, Patil K C, Jayaram V, Subbanna G N, Hegde M S. J Catal, 2000, 196: 293
[27] Hegde M S, Madras G, Patil K C. Acc Chem Res, 2009, 42: 704
[28] Roy S, Hegde M S. Catal Commun, 2008, 9: 811
[29] Roy S, Marimuthu A, Hegde M S, Madras G. Appl Catal B, 2007, 71: 23
[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] Patil K C, Aruna S T, Ekambaram S. Curr Opin Solid State Mater Sci, 1997, 2: 158
[32] Patil K C, Aruna S T, Mimani T. Curr Opin Solid State Mater Sci, 2002, 6: 507
[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] Singh P, Hegde M S. Chem Mater, 2009, 21: 3337
[35] Yeriskin I, Nolan M. J Chem Phys, 2009, 131: 244702
[36] Nolan M. J Phys Chem C, 2009, 113: 2425
[37] Nolan M. J Chem Phys, 2009, 130: 144702
[38] Sharma S, Hu Z P, Zhang P, McFarland E W, Metiu H. J Catal, 2011, 278: 297
[39] Mayernick A D, Janik M J. J Chem Phys, 2009, 131: 084701
[40] Ding W C, Gu X K, Su H Y, Li W X. J Phys Chem C, 2014, 118: 12216
[41] Kresse G, Joubert D. Phys Rev B, 1999, 59: 1758
[42] Kresse G, Furthmuller J. Comput Mater Sci, 1996, 6: 15
[43] Kresse G, Furthmuller J. Phys Rev B, 1996, 54: 11169
[44] Kresse G, Hafner J. Phys Rev B, 1994, 49: 14251
[45] Kresse G, Hafner J. Phys Rev B, 1993, 48: 13115
[46] Nolan M. J Mater Chem, 2011, 21: 9160
[47] Shapovalov V, Metiu H. J Catal, 2007, 245: 205
[48] Henkelman G, Uberuaga B P, Jonsson H. J Chem Phys, 2000, 113: 9901
[49] Henkelman G, Jonsson H. J Chem Phys, 2000, 113: 9978
[50] Yang Z X, Woo T K, Hermansson K. Surf Sci, 2006, 600: 4953
[51] Skorodumova N V, Baudin M, Hermansson K. Phys Rev B, 2004, 69: 075401
[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] Ganduglia-Pirovano M, Da Silva J L F, Sauer J. Phys Rev Lett, 2009, 102: 026101
[54] Zeng Z H, Da Silva J L F, Li W X. Phys Chem Phys Chem, 2010, 12: 2459
[55] Bera P, Hegde M S. Catal Surv Asia, 2011, 15: 181

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

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