Multi sites vs single site for catalytic combustion of methane over Co3O4(110): A first-principles kinetic Monte Carlo study

doi:10.1016/S1872-2067(20)63563-X

Abstract

Abstract: Single-atom catalysts have been applied in many processes recently. The difference of their kinetic behavior compared to the traditional heterogeneous catalysts has not been extensively discussed yet. Herein a complete catalytic cycle of CH₄ combustion assuming to be confined at isolated single sites of the Co₃O₄(110) surface is computationally compared with that on multi sites. The macroscopic kinetic behaviors of CH₄ combustion on Co₃O₄(110) is systematically and quantitatively compared between those on the single site and multi sites utilizing kinetic Monte Carlo simulations upon the energetic information from the PBE + U calculation and statistic mechanics. The key factors governing the kinetics of CH₄ combustion are disclosed for both the catalytic cycles respectively following the single-site and multi-site mechanisms. It is found that cooperation of multi active sites can promote the activity of complete CH₄ combustions substantially in comparison to separated single-site catalyst whereas the confinement of active sites could regulate the selectivity of CH₄ oxidation. The quantitative understanding of catalytic mechanism paves the way to improve the activity and selectivity for CH₄ oxidation.

Key words: Methane combustion, DFT, Single atom catalyst, Multi site, Single site, Spinel cobalt oxides, Kinetic Monte Carlo

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.

×
share this article

Add to citation manager EndNote|Ris|BibTeX

URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(20)63563-X

https://www.cjcatal.com/EN/Y2020/V41/I9/1369

References

[1] B. Qiao, A. Wang, X. Yang, L. F. Allard, Z. Jiang, Y. Cui, J. Liu, J. Li, T. Zhang, Nat. Chem., 2011, 3, 634-641.
[2] X.-F. Yang, A. Wang, B. Qiao, J. Li, J. Liu, T. Zhang, Acc. Chem. Res., 2013, 46, 1740-1748.
[3] B. C. Gates, M. Flytzani-Stephanopoulos, D. A. Dixon, A. Katz, Catal. Sci. Technol., 2017, 7, 4259-4275.
[4] A. Wang, J. Li, T. Zhang, Nat. Rev. Chem., 2018, 2, 65-81.
[5] S. Liang, C. Hao, Y. Shi, ChemCatChem, 2015, 7, 2559-2567.
[6] B. Qiao, J. Liu, Y.-G. Wang, Q. Lin, X. Liu, A. Wang, J. Li, T. Zhang, J. Liu, ACS Catal., 2015, 5, 6249-6254.
[7] Q. Feng, S. Zhao, Y. Wang, J. Dong, W. Chen, D. He, D. Wang, J. Yang, Y. Zhu, H. Zhu, J. Am. Chem. Soc., 2017, 139, 7294-7301.
[8] J. Li, J. Liu, T. Zhang, Chin. J. Catal, 2017, 38, 1431.
[9] G. Kyriakou, M. B. Boucher, A. D. Jewell, E. A. Lewis, T. J. Lawton, A. E. Baber, H. L. Tierney, M. Flytzani-Stephanopoulos, E. C. H. Sykes, Science, 2012, 335, 1209-1212.
[10] H. Wei, X. Liu, A. Wang, L. Zhang, B. Qiao, X. Yang, Y. Huang, S. Miao, J. Liu, T. Zhang, Nat. Commun., 2014, 5, 5634.
[11] J. C. Matsubu, V. N. Yang, P. Christopher, J. Am. Chem. Soc., 2015, 137, 3076-3084.
[12] S. Yang, J. Kim, Y. J. Tak, A. Soon, H. Lee, Angew. Chem. Int. Ed., 2016, 55, 2058-2062.
[13] J. H. Lee, D. L. Trimm, Fuel Process. Technol., 1995, 42, 339-359.
[14] P. Gélin, M. Primet, Appl. Catal. B, 2002, 39, 1-37.
[15] T. Choudhary, S. Banerjee, V. Choudhary, Appl. Catal. A, 2002, 234, 1-23.
[16] J. G. McCarty, Nature, 2000, 403, 35-36.
[17] T. Korakianitis, A. Namasivayam, R. Crookes, Prog. Energy Combust. Sci., 2011, 37, 89-112.
[18] E. G. Nisbet, E. J. Dlugokencky, P. Bousquet, Science, 2014, 343, 493-495.
[19] J. Chen, W. Shi, S. Yang, H. Arandiyan, J. Li, J. Phys. Chem. C, 2011, 115, 17400-17408.
[20] F. Meshkani, M. Rezaei, M. Andache, J. Ind. Eng. Chem, 2014, 20, 1251-1260.
[21] J. Chen, H. Arandiyan, X. Gao, J. Li, Catal. Surv. Asia, 2015, 19, 140-171.
[22] D. Ciuparu, M. R. Lyubovsky, E. Altman, L. D. Pfefferle, A. Datye, Catal. Rev.-Sci. Eng., 2002, 44, 593-649.
[23] S. Eriksson, M. Wolf, A. Schneider, J. Mantzaras, F. Raimondi, M. Boutonnet, S. Järås, Catal. Today, 2006, 117, 447-453.
[24] M. Cargnello, J. D. Jaén, J. H. Garrido, K. Bakhmutsky, T. Montini, J. C. Gámez, R. Gorte, P. Fornasiero, Science, 2012, 337, 713-717.
[25] Y. Wang, L. Zhao, L. Shi, J. Sheng, W. Zhang, X.-M. Cao, P. Hu, A.-H. Lu, Catal. Sci. Technol., 2018, 8, 2051-2055.
[26] L. Hu, Q. Peng, Y. Li, J. Am. Chem. Soc., 2008, 130, 16136-16137.
[27] Z. Ren, V. Botu, S. Wang, Y. Meng, W. Song, Y. Guo, R. Ramprasad, S. L. Suib, P. X. Gao, Angew. Chem. Int. Ed., 2014, 53, 7223-7227.
[28] F. F. Tao, J.-j. Shan, L. Nguyen, Z. Wang, S. Zhang, L. Zhang, Z. Wu, W. Huang, S. Zeng, P. Hu, Nat. Commun., 2015, 6, 7798.
[29] W. Hu, J. Lan, Y. Guo, X.-M. Cao, P. Hu, ACS Catal., 2016, 6, 5508-5519.
[30] C. A. Wolcott, A. J. Medford, F. Studt, C. T. Campbell, J. Catal., 2015, 330, 197-207.
[31] P. Christopher, S. Linic, J. Am. Chem. Soc., 2008, 130, 11264-11265.
[32] C. Stegelmann, A. Andreasen, C. T. Campbell, J. Am. Chem. Soc., 2009, 131, 8077-8082.
[33] P. Wu, B. Yang, ACS Catal., 2017, 7, 7187-7195.
[34] K. Reuter, M. Scheffler, Phys. Rev. B, 2006, 73, 045433.
[35] Q.-L. Tang, Q.-J. Hong, Z.-P. Liu, J. Catal., 2009, 263, 114-122.
[36] Q.-J. Hong, Z.-P. Liu, Surf. Sci., 2010, 604, 1869-1876.
[37] S. Piccinin, M. Stamatakis, ACS Catal., 2014, 4, 2143-2152.
[38] M. Stamatakis, D. G. Vlachos, J. Chem. Phys., 2011, 134, 214115.
[39] M. J. Hoffmann, S. Matera, K. Reuter, Comput. Phys. Commun., 2014, 185, 2138-2150.
[40] M. Leetmaa, N. V. Skorodumova, Comput. Phys. Commun., 2014, 185, 2340-2349.
[41] L. Kunz, F. M. Kuhn, O. Deutschmann, J. Chem. Phys., 2015, 143, 044108.
[42] S. T. Chill, M. Welborn, R. Terrell, L. Zhang, J.-C. Berthet, A. Pedersen, H. Jonsson, G. Henkelman, Modell. Simul. Mater. Sci. Eng., 2014, 22, 055002.
[43] G. Kresse, J. Hafner, Phys. Rev. B, 1993, 47, 558-561.
[44] G. Kresse, J. Hafner, Phys. Rev. B, 1994, 49, 14251-14269.
[45] G. Kresse, J. Furthmüller, Phys. Rev. B, 1996, 54, 11169-11186.
[46] G. Kresse, J. Furthmüller, Comput. Mater. Sci., 1996, 6, 15-50.
[47] G. Kresse, D. Joubert, Phys. Rev. B, 1999, 59, 1758-1775.
[48] G. Kresse, D. Joubert, Phys. Rev. B, 1999, 59, 1758.
[49] D.-e. Jiang, S. Dai, Phys. Chem. Chem. Phys., 2011, 13, 978-984.
[50] Y. Lou, X.-M. Cao, J. Lan, L. Wang, Q. Dai, Y. Guo, J. Ma, Z. Zhao, Y. Guo, P. Hu, Chem. Commun., 2014, 50, 6835-6838.
[51] H.-F. Wang, R. Kavanagh, Y.-L. Guo, Y. Guo, G. Lu, P. Hu, J. Catal., 2012, 296, 110-119.
[52] W. Hu, X.-M. Cao, P. Hu, J. Phys. Chem. C, 2018, 122, 19593-19602.
[53] S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys., 2010, 132, 154104.
[54] S. Grimme, S. Ehrlich, L. Goerigk, J. Comput. Chem., 2011, 32, 1456-1465.
[55] Y. Wang, X. Yang, L. Hu, Y. Li, J. Li, Chin. J. Catal., 2014, 35, 462-467.
[56] S. Wang, C. Zhao, S. Li, Y. Sun, Phys. Chem. Chem. Phys., 2017, 19, 30874-30882.
[57] C. Zhao, Y. Zhao, S. Li, Y. Sun, Chin. J. Catal., 2017, 38, 813-820.
[58] J. Chen, A. Selloni, Phys. Rev. B, 2012, 85, 085306.
[59] A. Alavi, P. Hu, T. Deutsch, P. L. Silvestrelli, J. Hutter, Phys. Rev. Lett., 1998, 80, 3650-3653.
[60] A. B. Bortz, M. H. Kalos, J. L. Lebowitz, J. Comput. Phys., 1975, 17, 10-18.
[61] D. T. Gillespie, J. Comput. Phys., 1976, 22, 403-434.
[62] C. C. Battaile, Comput. Method Appl. M., 2008, 197, 3386-3398.
[63] X.-M. Cao, Z.-J. Shao, P. Hu, 2019, CN109192250A.
[64] S. Roberts, Technometrics, 1959, 1, 239-250.
[65] D. C. Montgomery, Introduction to Statistical Quality Control, John Wiley & Sons, 2007.
[66] M. J. Hoffmann, T. Bligaard, J. Chem. Theory Comput., 2018, 14, 1583-1593.
[67] C. T. Campbell, ACS Catal., 2017, 7, 2770-2779.
[68] X.-M. Cao, R. Burch, C. Hardacre, P. Hu, J. Phys. Chem. C, 2011, 115, 19819-19827.
[69] X.-M. Cao, R. Burch, C. Hardacre, P. Hu, Catal. Today, 2011, 165, 71-79.

Multi sites vs single site for catalytic combustion of methane over Co₃O₄(110): A first-principles kinetic Monte Carlo study

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

[1]	Jiaming Li, Yuan Li, Xiaotian Wang, Zhixiong Yang, Gaoke Zhang. Atomically dispersed Fe sites on TiO₂ for boosting photocatalytic CO₂ reduction: Enhanced catalytic activity, DFT calculations and mechanistic insight [J]. Chinese Journal of Catalysis, 2023, 51(8): 145-156.
[2]	Liyuan Gong, Ying Wang, Jie Liu, Xian Wang, Yang Li, Shuai Hou, Zhijian Wu, Zhao Jin, Changpeng Liu, Wei Xing, Junjie Ge. Reshaping the coordination and electronic structure of single atom sites on the right branch of ORR volcano plot [J]. Chinese Journal of Catalysis, 2023, 50(7): 352-360.
[3]	Eun Hyup Kim, Min Hee Lee, Jeehye Kim, Eun Cheol Ra, Ju Hyeong Lee, Jae Sung Lee. Synergy between single atoms and nanoclusters of Pd/g-C₃N₄ catalysts for efficient base-free CO₂ hydro-genation to formic acid [J]. Chinese Journal of Catalysis, 2023, 47(4): 214-221.
[4]	Qi-Ni Zhan, Ting-Yu Shuai, Hui-Min Xu, Chen-Jin Huang, Zhi-Jie Zhang, Gao-Ren Li. Syntheses and applications of single-atom catalysts for electrochemical energy conversion reactions [J]. Chinese Journal of Catalysis, 2023, 47(4): 32-66.
[5]	Xue Bai, Jingyi Han, Siyu Chen, Xiaodi Niu, Jingqi Guan. Improvement of oxygen evolution activity on isolated Mn sites by dual-heteroatom coordination [J]. Chinese Journal of Catalysis, 2023, 54(11): 212-219.
[6]	Xiaoyang Li, Yufei Cao, Jiarong Xiong, Jun Li, Hai Xiao, Xinyang Li, Qingqiang Gou, Jun Ge. Enzyme-metal-single-atom hybrid catalysts for one-pot chemoenzymatic reactions [J]. Chinese Journal of Catalysis, 2023, 44(1): 139-145.
[7]	Huayang Zhang, Wenjie Tian, Xiaoguang Duan, Hongqi Sun, Yingping Huang, Yanfen Fang, Shaobin Wang. Single-atom catalysts on metal-based supports for solar photoreduction catalysis [J]. Chinese Journal of Catalysis, 2022, 43(9): 2301-2315.
[8]	Ernest Pahuyo Delmo, Yian Wang, Jing Wang, Shangqian Zhu, Tiehuai Li, Xueping Qin, Yibo Tian, Qinglan Zhao, Juhee Jang, Yinuo Wang, Meng Gu, Lili Zhang, Minhua Shao. Metal organic framework-ionic liquid hybrid catalysts for the selective electrochemical reduction of CO₂ to CH₄ [J]. Chinese Journal of Catalysis, 2022, 43(7): 1687-1696.
[9]	Qian Sun, Chen Jia, Yong Zhao, Chuan Zhao. Single atom-based catalysts for electrochemical CO₂ reduction [J]. Chinese Journal of Catalysis, 2022, 43(7): 1547-1597.
[10]	Caiqin Wang, Danil Bukhvalov, M. Cynthia Goh, Yukou Du, Xiaofei Yang. Hierarchical AgAu alloy nanostructures for highly efficient electrocatalytic ethanol oxidation [J]. Chinese Journal of Catalysis, 2022, 43(3): 851-861.
[11]	Haixia Gao, Kang Liu, Tao Luo, Yu Chen, Junhua Hu, Junwei Fu, Min Liu. CO₂ reduction reaction pathways on single-atom Co sites: Impacts of local coordination environment [J]. Chinese Journal of Catalysis, 2022, 43(3): 832-838.
[12]	Ziyi Jiang, Youcheng Hu, Jun Huang, ShengLi Chen. A combinatorial descriptor for volcano relationships of electrochemical nitrogen reduction reaction [J]. Chinese Journal of Catalysis, 2022, 43(11): 2881-2888.
[13]	Jingping Zhong, Kexin Huang, Wentao Xu, Huaguo Tang, Muhammad Waqas, Youjun Fan, Ruixiang Wang, Wei Chen, Yixuan Wang. New strategy of S,N co-doping of conductive-copolymer-derived carbon nanotubes to effectively improve the dispersion of PtCu nanocrystals for boosting the electrocatalytic oxidation of methanol [J]. Chinese Journal of Catalysis, 2021, 42(7): 1205-1215.
[14]	Xiaohui Feng, Rui Liu, Xianglan Xu, Yunyan Tong, Shijing Zhang, Jiacheng He, Junwei Xu, Xiuzhong Fang, Xiang Wang. Stable CuO/La₂Sn₂O₇ catalysts for soot combustion: Study on the monolayer dispersion behavior of CuO over a La₂Sn₂O₇ pyrochlore support [J]. Chinese Journal of Catalysis, 2021, 42(3): 396-408.
[15]	Chunyan Dong, Yan Zhou, Na Ta, Wenlu Liu, Mingrun Li, Wenjie Shen. Shape impact of nanostructured ceria on the dispersion of Pd species [J]. Chinese Journal of Catalysis, 2021, 42(12): 2234-2241.