The formate and redox mechanisms of water-gas shift reaction on the surface of Ag: A nanocluster model based on DFT study

Iranian Journal of Catalysis

مقاله 4، دوره 9، شماره 3، آذر 2019، صفحه 213-221   

نوع مقاله: Articles

نویسندگان

Darioush Sharafie؛ Ali Arab^* ؛ Mostafa Fazli

Department of Chemistry, Semnan University, Semnan, Iran.

چکیده

Two different possible mechanisms of water gas shift reaction including formate and redox mechanisms on the Ag₅ cluster were investigated using DFT computations. All the elementary steps involved in both mechanisms were considered. It was observed that dissociation of H₂O_ads and OH_ads, as well as formation of CO_2(ads), required activation energy. For these steps, transition state structures were determined and their corresponding activation energies were calculated. For both mechanisms, the highest activation energy (402.34 kJ mol^-1) was related to the dissociation of OH_ads as the rate limiting step. The calculated activation energy of CO_2(ads) formation according to the redox mechanism (COads + O ads → CO2(ads)) was 9.32 kJ mol^-1 indicating that this step was relatively fast on the surface of Ag₅ cluster. It was observed that, CO_2(ads) formation according to the formate mechanism occurred through three consecutive steps where the dissociation of formate (HCOO(ads) → CO2(ads) + Hads) had the highest activation energy, 171.53 kJ mol^-1.

کلیدواژه‌ها

Density functional calculations؛ Kinetics؛ Reaction mechanisms؛ Silver cluster

مراجع

[1] J. Yu, F.J. Tian, M.C. Chow, L.J. McKenzie, C.Z. Li, Fuel. 85 (2006) 127-133.
[2] A.Y. Rozovskii, G.I. Lin, Top. Catal. 22 (2003) 137-150.
[3] S.H.D. Lee, D.V. Applegate, S. Ahmed, S.G. Calderone, T.L. Harvey, Int. J. Hydrogen Energ. 30 (2005) 829-842.
[4] D.S. Newsome, Catal. Rev. Sci. Eng. 21 (1980) 275-318.
[5] J. Sehested, Catal. Today 111 (2006) 103-110.
[6] D.W. Goodman, R.D. Kelley, T.E. Madey, J.T. Yates, J. Catal. 63 (1980) 226-234.
[7] J. Nakamura, J.M. Campbell, C.T. Campbell, J. Chem. Soc. Faraday Trans. 86 (1990) 2725-2734.
[8] C. Callaghan, I. Fishtik, R. Datta, M. Carpenter, M. Chmielewski, A. Lugo, Surf. Sci. 541 (2003) 21-30.
[9] I. Fishtik, R. Datta, Surf. Sci. 512 (2002) 229-254.
[10] G.C. Wang, L. Jiang, Z.S. Cai, Y.M. Pan, X.Z. Zhao, W. Huang, K.C. Xie, Y.W. Li, Y.H. Sun, B. Zhong, J. Phys. Chem. B 107 (2003) 557-562.
[11] Z.J. Zhao, Z. Li, Y. Cui, H. Zhu, W.F. Schneider, W.N. Delgass, F. Ribeiro, J. Greeley, J. Catal. 345 (2017) 157-169.
[12] R.C. Catapan, A.A. Oliveira, Y. Chen, D.G. Vlachos, J. Phys. Chem. C 116 (2012) 20281-20291.
[13] C. Ratnasamy, J.P. Wagner, Catal. Rev. 51 (2009) 325-440.
[14] C.H. Lin, C.L. Chen, J.H. Wang, J. Phys. Chem. C 115 (2011) 18582-18588.
[15] A. Arab, D. Sharafie, M. Fazli, J. Phys. Chem. Solids 109 (2017) 100-108.
[16] R.J. Lin, H.L. Chen, S.P. Ju, F.Y. Li, H.T. Chen, J. Phys. Chem. C 116 (2012) 336-342.
[17] S.K. Wu, R.J. Lin, S. Jang, H.L. Chen, S.M. Wang, F.Y. Li, J. Phys. Chem. C 118 (2014) 298-309.
[18] X. Lian, W. Guo, J. Shu, X. Zhang, Z. Liu, Y, Zhang, R. Liu, Theor. Chem. Acc. 134 (2015) 19.
[19] A. Arab, M. Habibzadeh, J. Nanostruct. Chem. 134 (2016) 111-119.
[20] A. Arab, M. Nahali, F. Gobal, J. Alloy Compd. 695 (2017) 1924-1929.
[21] A. Arab, M. Habibzadeh, Comput. Theor. Chem. 1068 (2015) 52-56.
[22] A.M. Shor, S.S. Laletina, E.A.I. Shor, V.A. Nasluzov, V.I. Bukhtiyarov, N. Rosch, Surf. Sci. 630 (2014) 265-272.
[23] M. Sowmiya, K. Senthilkumar, Appl. Surf. Sci. 389 (2016) 1220-1232.
[24] X. Wang, Z. Zhao, D. Ou, B. Tu, D. Cui, X. Wei, M. Cheng, Appl. Surf. Sci. 385 (2016) 445-452.
[25] A.A. Gokhale, J.A. Dumesic, M. Mavrikakis, J. Am. Chem. Soc. 130 (2008) 1402-1414.
[26] A.D. Becke, J. Chem. Phys. 98 (1993) 5648-52.
[27] P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244-13249.
[28] T. Yumura, T. Nanba, H. Torigoe, Y. Kuroda, H. Kobayashi, Inorg. Chem. 50 (2011) 6533-6542.
[29] T. Yumura, A. Oda, H. Torigoe, A. Itadani, Y. Kuroda, T. Wakasugi, H. Kobayashi, J. Phys. Chem. C. 118 (2014) 23874-23887.
[30] T. Yumura, M. Kumondai, Y. Kuroda, T. Wakasugi, H. Kobayashi, RSC Adv. 7 (2017) 4950-4959.
[31] S. Zhao, X. Tian, J. Liu, Y. Ren, J. Wang, Comput. Theor. Chem. 1055 (2015) 1-7.    
[32] X. Xia, X. Kuang, C. Lu, Y. Jin, X. Xing, G. Merino, A. Hermann, J. Phys. Chem. A 120 (2016) 7947-7954.
[33] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M. W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.03, Gaussian Inc., Pittsburgh, PA, 2003.
[34] X. Zhang, D. Meng, X. Li, L. Meng, Z. Sun, J. Organomet. Chem. 769 (2014) 106-111.
[35] Y. Yang, S. Hu, Y. Fang, H. Wei, S. Hu, D. Wang, L. Yang, H. Zhang, S. Luo, Polyhedron 95 (2015) 86-90.
[36] A. Lupan, R.B. King, Inorg. Chim. Acta. 397 (2013) 83-87.
[37] V.T. Cong, L.K. Huynh, J.C. Jiang, N.T.A. Nhung, P.V. Tat, Comput. Theor. Chem. 1081 (2016) 62-70.
[38] N. Liu, L. Guo, Z. Cao, A. Li, X. An, Prot. Met. Phys. Chem. Surf. 52 (2016) 387-398.
[39] Z. Xiao-feng, X. Ji-long, M. Yue, Q. Meng-dan, X. Sheng-jie, N. Zhe-ming, J. Fuel. Chem. Technol. 45 (2017) 1473-1480.