DFT + U study of the CO + NOx reaction on a CeO2(110)-supported Au nanoparticle

doi:10.1016/S1872-2067(14)60168-6

Abstract

Abstract:

The adsorption and reactions of CO and NO_x on a Au₆ nanoparticle supported on the CeO₂(110) surface have been studied using density functional theory calculations corrected by on-site Coulomb interactions (DFT + U). The results show that CO can strongly adsorb on the top site of the Au nanoparticle with an adsorption energy of ~1.2 eV, while the adsorption of NO on both the Au nanoparticle and the interface between the nanoparticle and the CeO₂ support is generally much weaker. However, at the interface, formation of the N₂O₂ dimer followed by cleavage of the terminal N-O bond is an effective way to decompose NO_x. For the complete process, the first step of the CO + N₂O₂ reaction can readily occur in Langmuir-Hinshelwood mode with an activation energy of only ~0.4 eV, leading to the formation of N₂O and CO₂ via an intermediate ONNOCO species. In contrast, the second step to eliminate N₂O requires a rather high energy barrier of ~1.8 eV through a Eley-Rideal type collision reaction. Further analyses show that the unique electronic properties of Ce can induce the electron transfer and localization from supported Au to surface Ce cations, which then promotes the formation of negatively charged N₂O₂. Moreover, the structural flexibility of the Au nanoparticle also facilitates the adsorbed CO to approach and react with N₂O₂ at the interface.

Key words: Density functional theory, Three-way catalysis, Cerium dioxide, Gold nanoparticle, Carbon monoxide, Nitric oxide, Redox reaction, Electron localization

Jie Zhang, Xueqing Gong, Guanzhong Lu. DFT + U study of the CO + NO_x reaction on a CeO₂(110)-supported Au nanoparticle[J]. Chinese Journal of Catalysis, 2014, 35(8): 1305-1317.

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References

[1] Trovarelli A, de Leitenburg C, Boaro M, Dolcetti G. Catal Today, 1999, 50: 353
[2] Kašpar J, Fornasiero P, Graziani M. Catal Today, 1999, 50: 285
[3] Kašpar J, Fornasiero P, Hickey N. Catal Today, 2003, 77: 419
[4] Zhao M, Chen S H, Zhang X Y, Gong M C, Chen Y Q. J Rare Earth, 2009, 27: 728
[5] 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
[6] Fornasiero P, Dimonte R, Rao G R, Kaspar J, Meriani S, Trovarelli A, Graziani M. J Catal, 1995, 151: 168
[7] Wang H F, Gong X Q, Guo Y L, Guo Y, Lu G Z, Hu P. J Phys Chem C, 2009, 113: 10229
[8] Nolan M, Parker S C, Watson G W. Surf Sci, 2005, 595: 223
[9] Liu X W, Zhou K B, Wang L, Wang B Y, Li Y D. J Am Chem Soc, 2009, 131: 3140
[10] Li H Y, Wang H F, Guo Y L, Lu G Z, Hu P. Chem Commun, 2011, 47: 6105
[11] Chen F, Liu D, Zhang J, Hu P, Gong X Q, Lu G Z. Phys Chem Chem Phys, 2012, 14: 16573
[12] Song Y L, Yin L L, Zhang J, Hu P, Gong X Q, Lu G Z. Surf Sci, 2013, 618: 140
[13] Zhou K B, Wang X, Sun X M, Peng Q, Li Y D. J Catal, 2005, 229: 206
[14] Shapovalov V, Metiu H. J Catal, 2007, 245: 205
[15] Park J B, Graciani J, Evans J, Stacchiola D, Ma S G, Liu P, Nambu A, Sanz J F, Hrbek J, Rodriguez J A. Proc Natl Acad Sci USA, 2009, 106: 4975
[16] Nolan M. J Mater Chem, 2011, 21: 9160
[17] Ta N, Liu J Y, Shen W J. Chin J Catal (塔娜, 刘景月, 申文杰. 催化学报), 2013, 34: 838
[18] Wang H F, Guo Y L, Lu G Z, Hu P. Angew Chem Int Ed, 2009, 48: 8289
[19] Si R, Flytzani-Stephanopoulos M. Angew Chem Int Ed, 2008, 47: 2884
[20] Wu Z L, Li M J, Overbury S H. J Catal, 2012, 285: 61
[21] Nolan M, Parker S C, Watson G W. Phys Chem Chem Phys, 2006, 8: 216
[22] Nolan M, Watson G W. J Phys Chem B, 2006, 110: 16600
[23] Nolan M, Parker S C, Watson G W. J Phys Chem B, 2006, 110: 2256
[24] Yao X J, Xiong Y, Zou W X, Zhang L, Wu S G, Dong X, Gao F, Deng Y, Tang C J, Chen Z, Dong L, Chen Y. Appl Catal B, 2014, 144: 152
[25] Guzman J, Carrettin S, Fierro-Gonzalez J C, Hao Y L, Gates B C, Corma A. Angew Chem Int Ed, 2005, 44: 4778
[26] Wang H F, Gong X Q, Guo Y L, Guo Y, Lu G Z, Hu P. J Phys Chem C, 2009, 113: 6124
[27] Kim H Y, Henkelman G. J Phys Chem Lett, 2013, 4: 216
[28] Li W K, Chu L N, Gong X Q, Lu G Z. Surf Sci, 2011, 605: 1369
[29] Chen Y, Cheng J, Hu P, Wang H F. Surf Sci, 2008, 602: 2828
[30] Gokaliler F, Onsan Z I, Aksoylu A E. Catal Commun, 2013, 39: 70
[31] Liu X Y, Guo P J, Wang B, Jiang Z, Pei Y, Fan K N, Qiao M H. J Catal, 2013, 300: 152
[32] Hamill C, Burch R, Goguet A, Rooney D, Driss H, Petrov L, Daous M. Appl Catal B, 2014, 147: 864
[33] Chau T D, Visart de Bocarme T, Kruse N. Catal Lett, 2004, 98: 85
[34] Vinod C P, Hans J W N, Nieuwenhuys B E. Appl Catal A, 2005, 291: 93
[35] Sudarsanam P, Mallesham B, Reddy P S, Grossmann D, Grunert W, Reddy B M. Appl Catal B, 2014, 144: 900
[36] Santos V P, Carabineiro S A C, Bakker J J W, Soares O S G P, Chen X, Pereira M F R, Orfao J J M, Figueiredo J L, Gascon J, Kapteijn F. J Catal, 2014, 309: 58
[37] Liu Z P, Jenkins S J, King D A. Phys Rev Lett, 2005, 94: 196102
[38] Kim H Y, Henkelman G. J Phys Chem Lett, 2012, 3: 2194
[39] Kim H Y, Lee H M, Henkelman G. J Am Chem Soc, 2012, 134: 1560
[40] Wang Y Y, Zhang D J, Yu Z Y, Liu C B. J Phys Chem C, 2010, 114: 2711
[41] Zhang W H, Li Z Y, Luo Y, Yang J L. J Chem Phys, 2008, 129: 134708
[42] Ilieva L, Pantaleo G, Ivanov I, Nedyalkova R, Venezia A M, Andreeva D. Catal Today, 2008, 139: 168
[43] Ilieva L, Pantaleo G, Nedyalkova R, Sobczak J W, Lisowski W, Kantcheva M, Venezia A M, Andreeva D. Appl Catal B, 2009, 90: 286
[44] Kantcheva M, Samarskaya O, Ilieva L, Pantaleo G, Venezia A M, Andreeva D. Appl Catal B, 2009, 88: 113
[45] Perdew J P. Physica B, 1991, 172: 1
[46] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C. Phys Rev B, 1992, 46: 6671
[47] Anisimov V I, Zaanen J, Andersen O K. Phys Rev B, 1991, 44: 943
[48] Fabris S, de Gironcoli S, Baroni S, Vicario G, Balducci G. Phys Rev B, 2005, 71: 041102
[49] Huang M, Fabris S. J Phys Chem C, 2008, 112: 8643
[50] Kresse G, Hafner J. Phys Rev B, 1993, 48: 13115
[51] Kresse G, Furthmüller J. Comput Mater Sci, 1996, 6: 15
[52] Kresse G, Joubert D. Phys Rev B, 1999, 59: 1758
[53] Gajdoš M, Hummer K, Kresse G, Furthmüller J, Bechstedt F. Phys Rev B, 2006, 73: 045112
[54] Liu Z P, Hu P. J Chem Phys, 2001, 115: 4977
[55] Wang H F, Liu Z P. J Am Chem Soc, 2008, 130: 10996
[56] Henkelman G, Arnaldsson A, Jonsson H. Comput Mater Sci, 2006, 36: 354
[57] Norenberg H, Briggs G A D. Surf Sci, 1999, 433: 127
[58] Zhu W J, Zhang J, Gong X Q, Lu G Z. Catal Today, 2011, 165: 19
[59] Cen W L, Liu Y, Wu Z B, Wang H Q, Weng X L. Phys Chem Chem Phys, 2012, 14: 5769
[60] Chen H T. J Phys Chem C, 2012, 116: 6239
[61] Davies B M, Craig Jr J H. Surf Sci, 2003, 529: 231
[62] Nolan M, Verdugo V S, Metiu H. Surf Sci, 2008, 602: 2734
[63] Rodriguez J A. Catal Today, 2011, 160: 3
[64] Walther G, Mowbray D J, Jiang T, Jones G, Jensen S, Quaade U J, Horch S. J Catal, 2008, 260: 86
[65] Ghosh P, Camellone M F, Fabris S. J Phys Chem Lett, 2013, 4: 2256
[66] Burch R, Daniells S T, Hu P. J Chem Phys, 2002, 117: 2902
[67] Burch R, Daniells S T, Hu P. J Chem Phys, 2004, 121: 2737
[68] Oviedo J, Sanz J F. J Phys Chem B, 2005, 109: 16223
[69] Ohno Y, Kobal I, Horino H, Rzeznicka I, Matsushima T. Appl Surf Sci, 2001, 169-170: 273
[70] Burch R, Daniells S T, Breen J P, Hu P. J Catal, 2004, 224: 252
[71] Manzhos S, Yamashita K. Surf Sci, 2010, 604: 555
[72] Salama T M, Shido T, Ohnishi R, Ichikawa M. J Chem Soc Chem Commun, 1994, 24: 2749
[73] Gao Z X, Sun Q, Chen H Y, Wang X, Sachtler W M H. Catal Lett, 2001, 72: 1
[74] Qi S X, Zou X H, Xu X F, An L D, Li S B, Cheng M J, Bao X H. Chin J Catal (齐世学, 邹旭华, 徐秀峰, 安立敦, 李树本, 程谟杰, 包信和. 催化学报), 2003, 24: 203
[75] Yang Z X, Woo T K, Hermansson K. Surf Sci, 2006, 600: 4953

DFT + U study of the CO + NO_x reaction on a CeO₂(110)-supported Au nanoparticle

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