Theoretical studies of CO oxidation with lattice oxygen on Co3O4 surfaces

doi:10.1016/S1872-2067(15)60969-X

Abstract

Abstract:

Low-temperature CO oxidation has attracted extensive interest in heterogeneous catalysis because of the potential applications in fuel cells, air cleaning, and automotive emission reduction. In the present study, theoretical investigations have been performed using density functional theory to elucidate the crystal plane effect and structure sensitivity of Co₃O₄ nano-catalysts toward catalyzing CO oxidation. It is shown that the surface Co-O ion pairs are the active site for CO oxidation on the Co₃O₄ surface. Because of stronger CO adsorption and easier removal of lattice oxygen ions, the Co₃O₄(011) surface is shown to be more reactive for CO oxidation than the Co₃O₄(001) surface, which is consistent with previous experimental results. By comparing the reaction pathways at different sites on each surface, we have further elucidated the nature of the crystal plane effect on Co₃O₄ surfaces and attributed the reactivity to the surface reducibility. Our results suggest that CO oxidation catalyzed by Co₃O₄ nanocrystals has a strong crystal plane effect and structure sensitivity. Lowering the vacancy formation energy of the oxide surface is key for high CO oxidation reactivity.

Key words: Carbon monoxide oxidation, Cobalt oxide, Crystal plane effect, Ion-pair active center

Yang-Gang Wang, Xiao-Feng Yang, Jun Li. Theoretical studies of CO oxidation with lattice oxygen on Co₃O₄ surfaces[J]. Chinese Journal of Catalysis, 2016, 37(1): 193-198.

×
share this article

Add to citation manager EndNote|Ris|BibTeX

URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(15)60969-X

https://www.cjcatal.com/EN/Y2016/V37/I1/193

References

[1] X. Wang, J. Zhuang, Q. Peng, Y. D. Li, Nature, 2005, 437, 121.
[2] N. Tian, Z. Y. Zhou, S. G. Sun, Y. Ding, Z. L. Wang, Science, 2007, 316, 732.
[3] X. W. Xie, Y. Li, Z. Q. Liu, M. Haruta, W. J. Shen, Nature, 2009, 458, 746.
[4] R. A. Van Santen, Acc. Chem. Res., 2009, 42, 57.
[5] X. W. Liu, K. B. Zhou, L. Wang, B. Y. Wang, Y. D. Li, J. Am. Chem. Soc., 2009, 131, 3140.
[6] Y. G. Wang, X. F. Yang, L. H. Hu, Y. D. Li, J. Li, Chin. J. Catal., 2014, 35, 462.
[7] L. H. Hu, Q. Peng, Y. D. Li, J. Am. Chem. Soc., 2008, 130, 16136.
[8] L. H. Hu, K. Q. Sun, Q. Peng, B. Q. Xu, Y. D. Li, Nano Res., 2010, 3, 363.
[9] N. Venugopal, A. K. Pullur, W. S. Kim, H. P. Ha, Catal. Lett., 2014, 144, 2151.
[10] R. Edla, N. Patel, Z. E. Koura, R. Fernandes, N. Bazzanella, A. Miotello, Appl. Surf. Sci., 2014, 302, 105.
[11] Y. H. Teng, Y. Kusano, M. Azuma, M. Haruta, Y. Shimakawa, Catal. Sci. Technol., 2011, 1, 920.
[12] Y. G. Lv, Y. Li, W. J. Shen, Catal. Commun., 2013, 42, 116.
[13] G. L. Xiang, Y. G. Wang, D. Wu, T. Y. Li, J. He, J. Li, X. Wang, Chem. Eur. J., 2012, 18, 4759.
[14] G. L. Xiang, Y. G. Wang, J. Li, J. Zhuang, X. Wang, Sci. Rep., 2013, 3, 1411.
[15] L. X. Du, Z. J. Wu, Q. Wu, C. Jiang, L. Y. Piao, Chin. J. Catal., 2013, 34, 808.
[16] F. Zasada, P. Stelmachowski, G. Maniak, J. F. Paul, A. Kotarba, Z. Sojka, Catal. Lett., 2009, 127, 126.
[17] W. Piskorz, F. Zasada, P. Stelmachowski, A. Kotarba, Z. Sojka, Catal. Today, 2008, 137, 418.
[18] P. Broqvist, I. Panas, H. Perrson, J. Catal., 2002, 210, 198.
[19] X. L. Xu, E. Yang, J. Q. Li, Y. Li, W. K. Chen, ChemCatChem, 2009, 1, 384.
[20] D. E. Jiang, S. Dai, Phys. Chem. Chem. Phys., 2011, 13, 978.
[21] X. Y. Pang, C. Liu, D. C. Li, C. Q. Lv, G. C. Wang, ChemPhysChem, 2013, 14, 204.
[22] B Delley, J. Chem. Phys., 1990, 92, 508.
[23] B. Delley, J. Phys. Chem., 1996, 100, 6107.
[24] B. Delley, J. Chem. Phys., 2000, 113, 7756.
[25] J. P. Perdew, K. Burke, M. Ernzerhof. Phys. Rev. Lett., 1996, 77, 3865.
[26] S. C. Petitto, E. M. Marsh, G. A. Carson, M. A. Langell, J. Mol. Catal. A, 2008, 281, 49.
[27] N. Govind, M. Petersen, G. Fitzgerald, D. King-Smith, J. Andzelm, Comput. Mater. Sci., 2003, 28, 250.
[28] X. L. Xu, Z. H. Chen, Y. Li, W. K. Chen, J. Q. Li, Surf. Sci., 2009, 603, 653.
[29] S. Selcuk, A. Selloni, J. Phys. Chem. C, 2015, 119, 9973.
[30] J. Jansson, J. Catal., 2000, 194, 55.
[31] J. Jansson, M. Skoglundh, E. Fridell, P. Thormählen, Top Catal., 2001, 16/17, 385.
[32] Y. G. Wang, D. H. Mei, J. Li, R. Rousseau, J. Phys. Chem. C, 2013, 117, 23082.
[33] Y. G. Wang, D. H. Mei, V. A. Glezakou, J. Li, R. Rousseau, Nat. Commun., 2015, 6, 6511.
[34] H. F. Wang, R. Kavanagh, Y. L. Guo, Y. Guo, G. Z. Lu, P. Hu, J. Catal., 2012, 296, 110.
[35] J. K. Nørskov, T. Bligaard, J. Rossmeisl, C. H. Christensen, Nat. Chem., 2009, 1, 37.
[36] X. F. Yang, A. Q. Wang, B. T. Qiao, J. Li, J. Y. Liu, T. Zhang, Acc. Chem. Res., 2013, 46, 1740.
[37] 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.
[38] Y. H. Chin, C. Buda, M. Neurock, E. Iglesia, J. Am. Chem. Soc., 2013, 135, 15425.

Theoretical studies of CO oxidation with lattice oxygen on Co₃O₄ surfaces

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

[1]	Haifeng Liu, Xiang Huang, Jiazang Chen. Surface electronic state modulation promotes photoinduced aggregation and oxidation of trace CO for lossless purification of H₂ stream [J]. Chinese Journal of Catalysis, 2023, 51(8): 49-54.
[2]	Wende Hu, Zheng-Jiang Shao, Xiao-Ming Cao, P. Hu. Multi sites vs single site for catalytic combustion of methane over Co₃O₄(110): A first-principles kinetic Monte Carlo study [J]. Chinese Journal of Catalysis, 2020, 41(9): 1369-1377.
[3]	Jiahua Zhao, Yuan Shu, Pengfei Zhang. Solid-state CTAB-assisted synthesis of mesoporous Fe₃O₄ and Au@Fe₃O₄ by mechanochemistry [J]. Chinese Journal of Catalysis, 2019, 40(7): 1078-1084.
[4]	Jun Yang, Yuxi Liu, Jiguang Deng, Xingtian Zhao, Kunfeng Zhang, Zhuo Han, Hongxing Dai. AgAuPd/meso-Co₃O₄:High-performance catalysts for methanol oxidation [J]. Chinese Journal of Catalysis, 2019, 40(6): 837-848.
[5]	Mengya Lin, Xiaolin Yu, Xueqin Yang, Xiuyun Ma, Maofa Ge. Exploration of the active phase of the hydrotalcite-derived cobalt catalyst for HCHO oxidation [J]. Chinese Journal of Catalysis, 2019, 40(5): 703-712.
[6]	Bing Han, Rui Lang, Hailian Tang, Jia Xu, Xiang-Kui Gu, Botao Qiao, Jingyue(Jimmy) Liu. Superior activity of Rh₁/ZnO single-atom catalyst for CO oxidation [J]. Chinese Journal of Catalysis, 2019, 40(12): 1847-1853.
[7]	Meng Liu, Song Shi, Li Zhao, Chen Chen, Jin Gao, Jie Xu. Aliphatic amines modified CoO nanoparticles for catalytic oxidation of aromatic hydrocarbon with molecular oxygen [J]. Chinese Journal of Catalysis, 2019, 40(10): 1488-1493.
[8]	Yuan Tan, Hua Liu, Xiao Yan Liu, Aiqin Wang, Changjun Liu, Tao Zhang. Effective removal of the protective ligands from Au nanoclusters by ambient pressure nonthermal plasma treatment for CO oxidation [J]. Chinese Journal of Catalysis, 2018, 39(5): 929-936.
[9]	Junqi Lin, Baochun Ma, Mindong Chen, Yong Ding. Water oxidation catalytic ability of polypyridine complex containing a μ-OH, μ-O₂ dicobalt(iii) core [J]. Chinese Journal of Catalysis, 2018, 39(3): 463-471.
[10]	Song Song, Dong Wang, Lu Di, Chuanming Wang, Weili Dai, Guangjun Wu, Naijia Guan, Landong Li. Robust cobalt oxide catalysts for controllable hydrogenation of carboxylic acids to alcohols [J]. Chinese Journal of Catalysis, 2018, 39(2): 250-257.
[11]	Pengxin Liu, Jie Chen, Nanfeng Zheng. Photochemical route for preparing atomically dispersed Pd₁/TiO₂ catalysts on (001)-exposed anatase nanocrystals and P25 [J]. Chinese Journal of Catalysis, 2017, 38(9): 1574-1580.
[12]	Jia Xu, Yian Song, Honglu Wu, Jingyue Liu. Probing the catalytic behavior of ZnO nanowire supported Pd₁ single-atom catalyst for selected reactions [J]. Chinese Journal of Catalysis, 2017, 38(9): 1549-1557.
[13]	SuHong Zhong, Guanzhong Lu, XueQing Gong. A DFT+U study of the structures and reactivities of polar CeO₂(100) surfaces [J]. Chinese Journal of Catalysis, 2017, 38(7): 1138-1147.
[14]	Chengcheng Zhao, Yonghui Zhao, Shenggang Li, Yuhan Sun. Effect of Pd doping on CH₄ reactivity over Co₃O₄ catalysts from density-functional theory calculations [J]. Chinese Journal of Catalysis, 2017, 38(5): 813-820.
[15]	Shirish S. Punde, Bruce J. Tatarchuk. Pt-CeO₂/SiO₂ catalyst for CO oxidation in humid air at ambient temperature [J]. Chinese Journal of Catalysis, 2017, 38(3): 475-488.