甲烷部分氧化过程中强制振荡的动力学Monte Carlo模拟

doi:10.3866/PKU.WHXB201409091

Abstract

Abstract:

To control the kinetic oscillations for the purpose of obtaining a high conversion rate, external forcing of methane oxidation on metal catalysts was studied with kinetic Monte Carlo simulations. The influence of composition cycling of the feed on the dynamics and conversion rate was investigated. The results showed that the composition cycling of feed cannot give rise to different kinetic behavior, such as short periods or doublepeaks, but does bring about a higher conversion rate. It was shown that with forcing periods from T/3 to 2T (T is the average period of autonomous oscillations), the oscillations changed from short periods and small amplitudes to typical double-peak oscillations. The conversion rate can also be calculated, and the results showed that the mean conversion was slightly higher with forced oscillations. The changing of the kinetics can be attributed to phase transition of the metal catalysts from the oxidized surface to a partially reduced state.

Key words: Monte Carlo simulation, Forced oscillation, Partial oxidation of methane

MSC2000:

O643

REN Xiu-Bin, ZHOU An-Ning, ZHANGJie-Bing. A Kinetic Monte Carlo Simulation on Forced Oscillations of Methane Partial Oxidation[J].Acta Phys. -Chim. Sin., 2014, 30(11): 2009-2014.

References

(1) Zhang, X. L.; Lee, C. S. M.; Hayward, D. O.; Mingos, D. M. P. Catal. Today 2005, 105, 283. doi: 10.1016/j.cattod.2005.02.040
(2) Svensson, P.; Jaeger, N. I.; Plath, P. J. J. Phys. Chem. 1988, 92, 1882. doi: 10.1021/j100318a037
(3) Cimino, S.; Lisi, L.; Mancino, G.; Musiani, M.; Vázquez-Gómez, L.; Verlato, E. Int. J. Hydrog. Energy 2012, 37, 17040. doi: 10.1016/j.ijhydene.2012.08.022
(4) Zhang, X. L.; Hayward, D. O.; Mingos, D. M. P. Catal. Lett. 2003, 86, 235. doi: 10.1023/A:1022672219909
(5) Zhang, X. L.; Hayward, D. O.; Mingos, D. M. P. Catal. Lett. 2002, 83, 149. doi: 10.1023/A:1021069510797
(6) Tulenin,Y. P.; Sinev, M. Y.; Savkin, V. V.; Korchak, V. N. Stud. Surf. Sci. Catal. 1997, 110, 757. doi: 10.1016/S0167-2991(97)81038-5
(7) Tulenin, Y. P.; Sinev, M. Y.; Savkin, V. V.; Korchak, V. N.; Yan, Y. B. Kinet. Catal. 1999, 40, 405.
(8) Tulenin, Y. P.; Sinev, M. Y.; Savkin, V. V.; Korchak, V. N. Catal. Today 2004, 91-92, 155.
(9) Zhang, X. L.; Hayward, D. O.; Mingos, D. M. P. Catal. Lett. 2001, 72, 147.
(10) Hu,Y. H.; Ruckenstein, E. Ind. Eng. Chem. Res. 1998, 37, 2333. doi: 10.1021/ie980027f
(11) Slinko, M. M.; Korchak, V. N.; Peskov, N. V. Appl. Catal. A: Gen. 2006, 303, 258. doi: 10.1016/j.apcata.2006.02.010
(12) Lashina, E. A.; Kaichev, V. V.; Chumakova, N. A.; Ustyugov, V. V.; Chumakov, G. A.; Bukhtlyrov, V. I. Kinet. Catal. 2012, 53, 374. doi: 10.1134/S0023158412030081
(13) Ren, X. B.; Li, H. Y.; Guo, X. Y. Surf. Sci. 2008, 602, 300. doi: 10.1016/j.susc.2007.10.016
(14) Ren, X. B.; Li, H. Y.; Guo, X. Y. Acta Phys. -Chim. Sin. 2008, 24, 197. [任秀彬, 李换英, 郭向云. 物理化学学报, 2008, 24, 197.] doi: 10.1016/S1872-1508(08)60009-1
(15) Ren, X. B.; Guo, X. Y. Surf. Rev. Lett. 2008, 15, 769. doi: 10.1142/S0218625X0801213X
(16) Ren, X. B.; Guo, X. Y. Surf. Sci. 2009, 603, 606. doi: 10.1016/j.susc.2008.12.018
(17) Ren, X. B.; Guo, X. Y. J. Nat. Gas Chem. 2011, 20, 503. doi: 10.1016/S1003-9953(10)60216-2
(18) Zhao, K.; He, F.; Huang, Z.; Zheng, A. Q.; Li, H. B.; Zhao, Z. L. Chin. J. Catal. 2014, 35, 1196. [赵坤, 何方, 黄振, 郑安庆, 李海滨, 赵增立. 催化学报, 2014, 35, 1196.] doi: 10.1016/S1872-2067(14)60084-X
(19) Donazzi, A.; Livio, D.; Diehm, C.; Beretta, A.; Groppi, G.; Forzatti, P. Appl. Catal. A: Gen. 2014, 469, 52.
(20) Nguyen, T. H.; ?amacz, A.; Beaunier, P.; Czajkowska, S.; DomaDski, M.; KrztoD, A.; Le, T. V.; Djéga-Mariadassou, G. Appl. Catal. B: Environ. 2014, 152-153, 360.
(21) Sadhankar, R. R.; Lynch, D. T. J. Catal. 1994, 149, 278. doi: 10.1006/jcat.1994.1296
(22) Graham,W. R. C.; Lynch, D. T. AIChE J. 1990, 36, 1796.
(23) Sinha, I.; Mukherjee, A. K. Chem. Phys. Lett. 2012, 553, 30. doi: 10.1016/j.cplett.2012.09.073
(24) Liu, D. J.; Evans, J.W. Prog. Surf. Sci. 2013, 88, 393. doi: 10.1016/j.progsurf.2013.10.001
(25) Packard, N. H.; Crutcheld, J. P.; Farmer, J. D.; Shaw, R. S. Phys. Rev. Lett. 1980, 45, 712. doi: 10.1103/PhysRevLett.45.712
(26) Grassberger, P.; Procaccia, I. Phys. Rev. Lett. 1983, 50, 346. doi: 10.1103/PhysRevLett.50.346
(27) Kipchatov, A. A.; Krasichkov, L. V. On Reconstruction of Chaotic Attractor from Time Series Represented as "Clusters". In Dynamical Systems and Chaos; The Proceedings of the International Conference on Dynamical Systems and Chaos, Tokyo, Japan, May 23-27, 1994; pp 1-4.
(28) Guo, X. Y.; Zhong, B.; Peng, S. Y. Acta Phys. -Chim. Sin. 1995, 11, 873. [郭向云, 钟炳, 彭少逸. 物理化学学报, 1995, 11, 873.] doi: 10.3866/PKU.WHXB20080524

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A Kinetic Monte Carlo Simulation on Forced Oscillations of Methane Partial Oxidation

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