Activity and selectivity of propane oxidative dehydrogenation over VO3/CeO2(111) catalysts: A density functional theory study

doi:10.1016/S1872-2067(18)63072-4

Abstract

Abstract:

The oxidative dehydrogenation (ODH) of propane on monomeric VO₃ supported by CeO₂(111) (VO₃/CeO₂(111)) is studied by periodic density functional theory calculations. Detailed energetic, structural, and electronic properties of these reactions are determined. The calculated activation energies of the breaking of the first and second C-H bonds of propane on the VO₃/CeO₂(111) catalyst are compared, and it is found that both the unique structural and electronic effects of the VO₃/CeO₂(111) catalyst contribute to the relatively easy rupture of the first C-H bond of the propane molecule during the ODH reaction. In particular, the so-called new empty localized states that are mainly constituted of O 2p orbitals of the ceria-supported VO₃ species are determined to be crucial for assisting the cleavage of the first C-H bond of the propane molecule. Following this they become occupied and the remaining C-H bonds become increasingly difficult to break owing to the increasing repulsion between the localized 4f electrons at the Ce cations, resulting in the adsorption of more H and other moieties. This work illustrates that CeO₂-supported monomeric vanadium oxides can exhibit unique activity and selectivity for the catalytic ODH of alkanes to alkenes.

Key words: Oxidative dehydrogenation, Propane to propylene, C-H bond cleavage, Ceria-supported vanadia, Density functional theory calculations

Chang Huang, Zhi-Qiang Wang, Xue-Qing Gong. Activity and selectivity of propane oxidative dehydrogenation over VO₃/CeO₂(111) catalysts: A density functional theory study[J]. Chinese Journal of Catalysis, 2018, 39(9): 1520-1526.

×
share this article

Add to citation manager EndNote|Ris|BibTeX

URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(18)63072-4

https://www.cjcatal.com/EN/Y2018/V39/I9/1520

References

[1] F. Cavani, N. Ballarini, A. Cericola, Catal. Today, 2007, 127, 113-131.
[2] C. A. Carrero, R. Schloegl, I. E. Wachs, R. Schomaecker, ACS Catal., 2014, 4, 3357-3380.
[3] H. H. Kristoffersen, H. L. Neilson, S. K. Buratto, H. Metiu, J. Phys. Chem. C, 2017, 121, 8444-8451.
[4] M. A. Chaar, D. Patel, H. H. Kung, J. Catal., 1988, 109, 463-467.
[5] A. Corma, J. M. L. Nieto, N. Paredes, J. Catal., 1993, 144, 425-438.
[6] G. Deo, I. E. Wachs, J. Catal., 1994, 146, 323-334.
[7] J. G. Eon, R. Olier, J. C. Volta, J. Catal., 1994, 145, 318-326.
[8] T. Blasco, J. M. L. Nieto, Appl. Catal. A, 1997, 157, 117-142.
[9] I. E. Wachs, B. M. Weckhuysen, Appl. Catal. A, 1997, 157, 67-90.
[10] A. Khodakov, B. Olthof, A. T. Bell, E. Iglesia, J. Catal., 1999, 181, 205-216.
[11] E. V. Kondratenko, M. Baerns, Appl. Catal. A, 2001, 222, 133-143.
[12] M. D. Argyle, K. Chen, A. T. Bell, E. Iglesia, J. Catal., 2002, 208, 139-149.
[13] T. Feng, J. M. Vohs, J. Catal., 2004, 221, 619-629.
[14] I. E. Wachs, Catal. Today, 2005, 100, 79-94.
[15] A. Dinse, B. Frank, C. Hess, D. Habel, R. Schomäcker, J. Mol. Catal. A, 2008, 289, 28-37.
[16] M. N. Taylor, A. F. Carley, T. E. Davies, S. H. Taylor, Top. Catal., 2009, 52, 1660-1668.
[17] M. V. Ganduglia-Pirovano, C. Popa, J. Sauer, H. Abbott, A. Uhl, M. Baron, D. Stacchiola, O. Bondarchuk, S. Shaikhutdinov, H. J. Freund, J. Am. Chem. Soc., 2010, 132, 2345-2349.
[18] J. J. Liu, X. P. Wu, S. H. Zou, Y. H. Dai, L. P. Xiao, X. Q. Gong, J. Fan, J. Phys. Chem. C, 2014, 118, 24950-24958.
[19] R. Burch, R. Swarnakar, Appl. Catal., 1991, 70, 129-148.
[20] E. A. Mamedov, V. Cortés Corberán, Appl. Catal. A, 1995, 127, 1-40.
[21] K. D. Chen, A. Khodakov, J. Yang, A. T. Bell, E. Iglesia, J. Catal., 1999, 186, 325-333.
[22] K. D. Chen, E. Iglesia, A. T. Bell, J. Catal., 2000, 192, 197-203.
[23] P. Gruene, T. Wolfram, K. Pelzer, R. Schlögl, A. Trunschke, Catal. Today, 2010, 157, 137-142.
[24] X. Rozanska, R. Fortrie, J. Sauer, J. Am. Chem. Soc., 2014, 136, 7751-7761.
[25] S. Barman, N. Maity, K. Bhatte, S. Ould-Chikh, O. Dachwald, C. Haeßner, Y. Saih, E. Abou-Hamad, I. Llorens, J. L. Hazemann, K. Köhler, V. D'Elia, J. M. Basset, ACS Catal., 2016, 6, 5908-5921.
[26] C. Penschke, J. Paier, J. Sauer, J. Phys. Chem. C, 2013, 117, 5274-5285.
[27] M. V. Ganduglia-Pirovano, Catal. Today, 2015, 253, 20-32.
[28] M. Baron, H. Abbott, O. Bondarchuk, D. Stacchiola, A. Uhl, S. Shaikhutdinov, H. J. Freund, C. Popa, M. V. Ganduglia-Pirovano, J. Sauer, Angew. Chem. Int. Ed., 2009, 121, 8150-8153.
[29] V. Shapovalov, H. Metiu, J. Phys. Chem. C, 2007, 111, 14179-14188.
[30] X. P. Wu, X. Q. Gong, J. Am. Chem. Soc., 2015, 137, 13228-13231.
[31] X. P. Wu, J. J. Liu, J. Fan, X. Q. Gong, RSC Adv., 2015, 5, 52259-52263.
[32] G. Kresse, J. Furthmüller, J. Hafner, Phys. Rev. B, 1994, 50, 13181-13185.
[33] G. Kresse, J. Furthmüller, Comp. Mater. Sci., 1996, 6, 15-50.
[34] P. E. Blöchl, Phys. Rev. B, 1994, 50, 17953-17979.
[35] M. Nolan, S. Grigoleit, D. C. Sayle, S. C. Parker, G. W. Watson, Surf. Sci., 2005, 576, 217-229.
[36] M. Nolan, S. C. Parker, G. W. Watson, Surf. Sci., 2005, 595, 223-232.
[37] E. A. Kümmerle, G. Heger, J. Solid State Chem., 1999, 147, 485-500.
[38] A. Alavi, P. J. Hu, T. Deutsch, P. L. Silvestrelli, J. Hutter, Phys. Rev. Lett., 1998, 80, 3650-3653.
[39] M. Xu, J. H. Lunsford, React. Kinet. Catal. Lett., 1996, 57, 3-11.
[40] A. A. Lemonidou, L. Nalbandian, I. A. Vasalos, Catal. Today, 2000, 61, 333-341.
[41] Y. M. Liu, Y. Cao, Y. Nan, W. L. Feng, W. L. Dai, S. R. Yan, H. Y. He, K. N. Fan, J. Catal., 2004, 224, 417-428.
[42] M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, J. D. Joannopoulos, Rev. Mod. Phys., 1992, 64, 1045-1097.
[43] C. Popa, M. V. Ganduglia-Pirovano, J. Sauer, J. Phys. Chem. C, 2011, 115, 7399-7410.
[44] F. Gilardoni, A. T. Bell, A. Chakraborty, P. Boulet, J. Phys. Chem. B, 2000, 104, 12250-12255.
[45] H. Fu, Z. P. Liu, Z. H. Li, W. N. Wang, K. N. Fan, J. Am. Chem. Soc., 2006, 128, 11114-11123.
[46] G. L. Dai, Z. P. Liu, W. N. Wang, J. Lu, K. N. Fan, J. Phys. Chem. C, 2008, 112, 3719-3725.

Activity and selectivity of propane oxidative dehydrogenation over VO₃/CeO₂(111) catalysts: A density functional theory study

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

[1]	Hao Tian, Bingjun Xu. Oxidative co-dehydrogenation of ethane and propane over h-BN as an effective means for C-H bond activation and mechanistic investigations [J]. Chinese Journal of Catalysis, 2022, 43(8): 2173-2182.
[2]	Bin Huang, Yifan Wu, Bibo Chen, Yong Qian, Naigen Zhou, Neng Li. Transition-metal-atom-pairs deposited on g-CN monolayer for nitrogen reduction reaction: Density functional theory calculations [J]. Chinese Journal of Catalysis, 2021, 42(7): 1160-1167.
[3]	Qian Wu, Qingping Gao, Limei Sun, Huanmei Guo, Xishi Tai, Dan Li, Li Liu, Chongyi Ling, Xuping Sun. Facilitating active species by decorating CeO₂ on Ni₃S₂ nanosheets for efficient water oxidation electrocatalysis [J]. Chinese Journal of Catalysis, 2021, 42(3): 482-489.
[4]	Bing Yan, Wen-Duo Lu, Jian Sheng, Wen-Cui Li, Ding Ding, An-Hui Lu. Electrospinning synthesis of porous boron-doped silica nanofibers for oxidative dehydrogenation of light alkanes [J]. Chinese Journal of Catalysis, 2021, 42(10): 1782-1789.
[5]	Ya-Qiong Su, Long Zhang, Valery Muravev, Emiel J. M. Hensen. Lattice oxygen activation in transition metal doped ceria [J]. Chinese Journal of Catalysis, 2020, 41(6): 977-984.
[6]	Wen-Duo Lu, Xin-Qian Gao, Quan-Gao Wang, Wen-Cui Li, Zhen-Chao Zhao, Dong-Qi Wang, An-Hui Lu. Ordered macroporous boron phosphate crystals as metal-free catalysts for the oxidative dehydrogenation of propane [J]. Chinese Journal of Catalysis, 2020, 41(12): 1837-1845.
[7]	Kaimin Du, Mengjia Hao, Zhinian Li, Wei Hong, Juanjuan Liu, Liping Xiao, Shihui Zou, Hisayoshi Kobayashi, Jie Fan. Tuning catalytic selectivity of propane oxidative dehydrogenation via surface polymeric phosphate modification on nickel oxide nanoparticles [J]. Chinese Journal of Catalysis, 2019, 40(7): 1057-1062.
[8]	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.
[9]	Nagaraju Pasupulety, Muhammad A. Daous, Abdulrahim A. Al-Zahrani, Hafedh Driss, Lachezar A. Petrov. Alumina-boron catalysts for oxidative dehydrogenation of ethylbenzene to styrene: Influence of alumina-boron composition and method of preparation on catalysts properties [J]. Chinese Journal of Catalysis, 2019, 40(11): 1758-1765.
[10]	Lei Shi, Dongqi Wang, Anhui Lu. A viewpoint on catalytic origin of boron nitride in oxidative dehydrogenation of light alkanes [J]. Chinese Journal of Catalysis, 2018, 39(5): 908-913.
[11]	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.
[12]	Lei Shi, Bing Yan, Dan Shao, Fan Jiang, Dongqi Wang, An-Hui Lu. Selective oxidative dehydrogenation of ethane to ethylene over a hydroxylated boron nitride catalyst [J]. Chinese Journal of Catalysis, 2017, 38(2): 389-395.
[13]	Nanzhe Jiang, Abhishek Burri, Sang-Eon Park. Ethylbenzene to styrene over ZrO₂-based mixed metal oxide catalysts with CO₂ as soft oxidant [J]. Chinese Journal of Catalysis, 2016, 37(1): 3-15.
[14]	Bing Xu, Xuefeng Zhu, Zhongwei Cao, Lina Yang, Weishen Yang . Catalytic oxidative dehydrogenation of n-butane over V₂O₅/MO-Al₂O₃ (M = Mg, Ca, Sr, Ba) catalysts [J]. Chinese Journal of Catalysis, 2015, 36(7): 1060-1067.
[15]	Fengchi Yu, Xuejiao Wu, Qinghong Zhang, Ye Wang. Oxidative dehydrogenation of ethane to ethylene in the presence of HCl over CeO₂-based catalysts [J]. Chinese Journal of Catalysis, 2014, 35(8): 1260-1266.