Catalytic ativities of single-atom catalysts for CO oxidation:Pt1/FeOx vs. Fe1/FeOx

doi:10.1016/S1872-2067(17)62879-1

Chinese Journal of Catalysis ›› 2017, Vol. 38 ›› Issue (9): 1566-1573.DOI: 10.1016/S1872-2067(17)62879-1

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Catalytic ativities of single-atom catalysts for CO oxidation:Pt₁/FeO_x vs. Fe₁/FeO_x

JinxiaLiang^a,b, Xiaofeng Yang^c, Congqiao Xu^b, TaoZhang^c, JunLi^b

a Guizhou Provincial Key Laboratory of Computational Nano‐Material Science, Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, Guiyang 550018, Guizhou, China;
b Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China;
c State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China

Received:2017-05-29 Revised:2017-06-26 Online:2017-09-18 Published:2017-09-06
Contact: 10.1016/S1872-2067(17)62879-1
Supported by:
This work was supported by the National Natural Science Foundation of China (21503046, 21373206, 21203182), the National Basic Research Pro-gram of China (2013CB834603), the Natural Science Foundation of Guizhou Province of China (QKJ (2015)2122), Natural Science foundation of De-partment of Education of Guizhou Province (QJTD (2015)55 and ZDXK (2014)18), the GZEU startup package, the Open Fund of Shaanxi Key Labora-tory of Catalysis to JXL (SXKLC-2017-01).

Abstract

Abstract:

An FeO_x-based Pt single-atom catalyst (SAC), Pt₁/FeO_x, has stimulated significant recent interest owing to its extraordinary activity toward CO oxidation. The concept of SAC has also been success-fully extended to other FeO_x supported transition metal systems both experimentally and theoreti-cally. However, the FeO_x substrate itself (denoted by Fe₁/FeO_x following the same nomenclature of Pt₁/FeO_x) as a typical transition metal oxide possesses a very low catalytic activity toward CO oxida-tion, although it can be viewed as Fe₁/FeO_x SAC. Here, to understand the catalytic mechanism of FeO_x-based SACs for CO oxidation, we have performed density functional theory calculations on Pt₁/FeO_x and Fe₁/FeO_x for CO oxidation to address the differences between these two SACs in terms of the catalytic mechanism of CO oxidation and the chemical behavior of the catalysts. Our calcula-tion results indicated that the catalytic cycle of Fe₁/FeO_x is much more difficult to accomplish than that of SAC Pt₁/FeO_x because of a high activation barrier (1.09 eV) for regeneration of the oxygen vacancy formed when the second CO₂ molecule desorbs from the surface. Moreover, density of states and Bader charge analysis revealed differences in the catalytic performance for CO oxidation by the SACs Fe₁/FeO_x and Pt₁/FeO_x. This work provides insights into the fundamental interactions between the single-atom Pt₁ and FeO_x substrate, and the exceptional catalytic performance of this system for CO oxidation.

Key words: Single-atom catalyst, FeO_x substrate, Density functional theory, Heterogeneous catalysis, CO oxidation

JinxiaLiang, Xiaofeng Yang, Congqiao Xu, TaoZhang, JunLi. Catalytic ativities of single-atom catalysts for CO oxidation:Pt₁/FeO_x vs. Fe₁/FeO_x[J]. Chinese Journal of Catalysis, 2017, 38(9): 1566-1573.

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References

[1] B. T. Qiao, A. Q. Wang, X. F. Yang, L. F. Allard, Z. Jiang, Y. T. Cui, J. Y. Liu, J. Li, T. Zhang, Nat. Chem., 2011, 3, 634-641.
[2] J. Lin, A. Q. Wang, B. T. Qiao, X. Y. Liu, X. F. Yang, X. D. Wang, J. X. Liang, J. Li, J. Y. Liu, T. Zhang, J. Am. Chem. Soc., 2013, 135, 15314-15317.
[3] J. X. Liang, J. Lin, X. F. Yang, A. Q. Wang, B. T. Qiao, J. Y. Liu, T. Zhang, J. Li, J. Phys. Chem. C, 2014, 118, 21945-21951.
[4] B. T. Qiao, J. X. Liang, A. Q. Wang, C. Q. Xu, J. Li, T. Zhang, J. Y. Liu, Nano Res., 2015, 2913-2924.
[5] J. X. Liang, X. F. Yang, A. Q. Wang, T. Zhang, J. Li, Catal. Sci. Technol., 2016, 6, 6886-6892.
[6] J. X. Liang, Y. G. Wang, X. F. Yang, D. H. Xing, A. Q. Wang, T. Zhang, J. Li, in:R. A. Scott (ed.) Encyclopedia of Inorganic and Bioinorganic Chemistry, John Wiley & Sons, Inc., 2017, 1-11.
[7] Z. W. Huang, X. Gu, Q. Q. Cao, P. P. Hu, J. M. Hao, J. H. Li, X. F. Tang, Angew. Chem. Int. Ed., 2012, 151, 4198-4203.
[8] L. Wang, S. R. Zhang, Y. Zhu, A. Patlolla, J. J. Shan, H. Yoshida, S. Takeda, A. I. Frenkel, F. Tao, ACS Catal., 2013, 3, 1011-1019.
[9] J. H. Kwak, L. Kovarik, J. Szanyi, ACS Catal., 2013, 3, 2094-2100.
[10] M. W. Chu, C. H. Chen, ACS Nano, 2013, 7, 4700-4707.
[11] H. T. Wang, Q. Feng, Y. C. Cheng, Y. B. Yao, Q. X. Wang, K. Li, U. Schwingenschlögl, X. X. Zhang, W. Yang, J. Phys. Chem. C, 2013, 117, 4632-4638.
[12] S. Lin, X. X. Ye, R. S. Johnson, H. Guo, J. Phys. Chem. C, 2013, 117, 17319-17326.
[13] S. H. Sun, G. X. Zhang, N. Gauquelin, N. Chen, J. G. Zhou, S. L. Yang, W. F. Chen, X. B. Meng, D. S. Geng, M. N. Banis, R. Y. Li, S. Y. Ye, S. Knights, G. A. Botton, T. K. Sham, X. L. Sun, Sci. Rep., 2013, 3, 1775.
[14] M. Moses-DeBusk, M. Yoon, L. F. Allard, D. R. Mullins, Z. L. Wu, X. F. Yang, G. Veith, G. M. Stocks, C. K. Narula, J. Am. Chem. Soc., 2013, 135, 12634-12645.
[15] Z. Guo, B. Liu, Q. H. Zhang, W. P. Deng, Y. Wang, Y. H. Yang, Chem. Soc. Rev., 2014, 43, 3480-3524.
[16] J. Xing, J. F. Chen, Y. H. Li, W. T. Yuan, Y. Zhou, L. R. Zheng, H. F. Wang, P. Hu, Y. Wang, H. J. Zhao, Y. Wang, H. G. Yang, Chem. Eur. J., 2014, 20, 2138-2144.
[17] M. Flytzani-Stephanopoulos, Acc. Chem. Res., 2014, 47, 783-792.
[18] B. Long, Y. Tang, J. Li, Nano Res., 2016, 9, 3868-3880.
[19] Y. G. Wang, Y. Yoon, V. A. Glezakou, J. Li, R. Rousseau, J. Am. Chem. Soc., 2013, 135, 10673-10683.
[20] S. Back, J. Lim, N. Y. Kim, Y. H. Kim, Y. Jung, Chem. Sci., 2017, 8, 1090-1096.
[21] B. T. Qiao, J. X. Liang, A. Q. Wang, J. Y. Liu, T. Zhang, Chin. J. Catal., 2016, 37, 1580-1586.
[22] G. Y. Nie, P. Li, J. X. Liang, C. Zhu, J. Theor. Comput. Chem., 2017, 16, 1750013.
[23] B. T. Qiao, J. X. Liu, Y. G. Wang, Q. Q. Lin, X. Y. Liu, A. Q. Wang, J. Li, T. Zhang, J. Y. Liu, ACS Catal., 2015, 5, 6249-6254.
[24] Y. G. Wang, D. H. Mei, V. A. Glezakou, J. Li, R. Rousseau, Nat. Com-mun., 2015, 6, 6511.
[25] Y. Tang, S. Zhao, B. Long, J. C. Liu, J. Li, J. Phys. Chem. C, 2016, 120, 17514-17526.
[26] J. Liu, ACS Catal., 2017, 7, 34-59.
[27] J. Lin, B. T. Qiao, N. Li, L. Li, X.C. Sun, J. Y. Liu, X. D. Wang, T. Zhang, Chem. Commun., 2015, 51, 7911-7914.
[28] J. C. Liu, Y. G. Wang, J. Li, J. Am. Chem. Soc., 2017, 139, 6190-6199.
[29] Y. Tang, Y. G. Wang, J. Li, J. Phys. Chem. C, 2017, 121, 11281-11289.
[30] Y. Tang, Y. G. Wang, J. X. Liang, J. Li, Chin. J. Catal., 2017, 38, DOI:10.1016/S1872-2067(17)62829-8.
[31] Q. Fu, Y. Luo, J. Phys. Chem. C, 2013, 117, 14618-14624.
[32] S. D. Gardner, G. B. Hoflund, B. T. Upchurch, D. R. Schryer, J. Schry-er, J. Catal., 1991, 129, 114-120.
[33] M. Haruta, Catal. Today, 1997, 36, 153-166.
[34] A. A. Gokhale, J. A. Dumesic, M. Mavrikakis, J. Am. Chem. Soc., 2008, 130, 1402-1414.
[35] C. S. Song, Catalysis Today, 2002, 77, 17-49.
[36] S. Abbet, U. Heiz, H. Häkkinen, U. Landman, Phys. Rev. Lett., 2001, 86, 5950-5953.
[37] M. Okumura, N. Masuyama, E. Konishi, S. Ichikawa, T. Akita, J. Catal., 2002, 208, 485-489.
[38] Y. G. Wang, D. H. Mei, J. Li, R. Rousseau, J. Phys. Chem. C, 2013, 117, 23082-23089.
[39] L. M. Sandratskii, M. Uhl, J. Kübler, J. Phys. Condens. Matter, 1996, 8, 983-989.
[40] X. G. Wang, W. Weiss, S. K. Shaikhutdinov, M. Ritter, M. Petersen, F. Wagner, R. Schlögl, M. Scheffler, Phys. Rev. Lett., 1998, 81, 1038-1041.
[41] G. Kresse, J. Hafner, Phys. Rev. B, 1993, 47, 558-561.
[42] G. Kresse, D. Joubert, Phys. Rev. B, 1999, 59, 1758-1775.
[43] P. E. Blöchl, Phys. Rev. B, 1994, 50, 17953-17979.
[44] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett., 1996, 77, 3865-3868.
[45] S. L. Dudarev, G. A. Botton, S. Y. Savrasov, Z. Szotek, W. M. Temmerman, A. P. Sutton, Phys. Status Solidi A, 1998, 166, 429-443.
[46] G. Henkelman, H. Jonsson, J. Chem. Phys., 1999, 111, 7010-7022.
[47] C. T. Campbell, Surf. Sci. Rep., 1997, 27, 1-112.

Catalytic ativities of single-atom catalysts for CO oxidation:Pt₁/FeO_x vs. Fe₁/FeO_x

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