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

[1]	Mengshui LIAN,Yali WANG,Mingquan ZHAO,Qianqian LI,Weizheng WENG,Wensheng XIA,Huilin WAN. Stability of Ni/SiO₂ in Partial Oxidation of Methane: Effects of W Modification [J]. Acta Physico-Chimica Sinica, 2019, 35(6): 607-615.
[2]	Bai XUE,Tiannan CHEN,J. Ilja SIEPMANN. Efficient Calculation of Absorption Spectra in Solution: Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules [J]. Acta Phys. -Chim. Sin., 2018, 34(10): 1106-1115.
[3]	Fang-Fang ZHENG,Qian LI,Hong ZHANG,Wei-Zheng WENG,Xiao-Dong YI,Yan-Ping ZHENG,Chuan-Jing HUANG,Hui-Lin WAN. Preparation and Characterization of Sinter-Resistant Rh-Sm₂O₃/SiO₂ Catalyst and Its Performance for Partial Oxidation of Methane to Syngas [J]. Acta Phys. -Chim. Sin., 2017, 33(8): 1689-1698.
[4]	Zhen ZHANG,Wen-Jun XIE,Yi Isaac YANG,Geng SUN,Yi-Qin GAO. Simulation Studies of the Self-Assembly of Halogen-Bonded Sierpiński Triangle Fractals [J]. Acta Phys. -Chim. Sin., 2017, 33(3): 539-547.
[5]	Ya-Li WANG,Qi LI,Wei-Zheng WENG,Wen-Sheng XIA,Hui-Lin WAN. Catalytic Behaviors and Stability of Y₂O₃-Modified Ni/SiO₂ for Partial Oxidation of Methane into Synthesis Gas [J]. Acta Phys. -Chim. Sin., 2016, 32(11): 2776-2784.
[6]	XIONG Hai-Ling, YANG Zhi-Min, LI Hang. Coupling Effects of Diffusive Model and Sticking Model on Aggregation Kinetics of Colloidal Particles：A Monte Carlo Simulation Study [J]. Acta Phys. -Chim. Sin., 2014, 30(3): 413-422.
[7]	LIU Guan-Feng, HUANG Jian-Hua. Monte Carlo Simulation on the Structures of a Nanoparticle/ Copolymer Mixed System [J]. Acta Phys. -Chim. Sin., 2012, 28(02): 309-314.
[8]	XIA Wen-Sheng, CHANG Gang, HOU Yu-Hui, WENG Wei-Zheng, WAN Hui-Lin. Influence of Ni Chemical States on the Partial Oxidation Mechanism of Methane: An Energetics Analysis [J]. Acta Phys. -Chim. Sin., 2011, 27(07): 1567-1573.
[9]	ZHENG Hui, SHEN Liang, BAI Bin. Monte Carlo Simulation of a Lattice Model for the Intermetallic Compound NiAl [J]. Acta Phys. -Chim. Sin., 2009, 25(12): 2531-2536.
[10]	ZHANG Nuo-Wei, HUANG Chuan-Jing, KUANG Fei-Ping, GAO Xiao-Xiao, WENG Wei-Zheng, WAN Hui-Lin. Effect of a Mg Promoter on the Structure and Catalytic Performance of a Co/Mg/HZSM-5 Catalyst for the Partial Oxidation of Methane to Syngas [J]. Acta Phys. -Chim. Sin., 2008, 24(12): 2165-2171.
[11]	REN Xiu-Bin; LI Huan-Ying; GUO Xiang-Yun. Oscillatory Behavior during the Partial Oxidation of Methane [J]. Acta Phys. -Chim. Sin., 2008, 24(02): 197-200.
[12]	YANG Zhen;XU Zhi-Jun;YANG Xiao-Ning. Structures of Binary Hard-core Repulsive Yukawa Mixtures Near Solid Surfaces from DFT [J]. Acta Phys. -Chim. Sin., 2006, 22(12): 1460-1465.
[13]	JIA Yu-Xiang; GUO Xiang-Yun. Monte Carlo Simulation of Adsorption Process of CO and H₂ in Supercritical Fluids [J]. Acta Phys. -Chim. Sin., 2005, 21(03): 306-309.
[14]	Le Yuan; Chen Jian-Feng; Wang Wen-Chuan. Determination of Pore Size Distribution of Silica Hollow Microspheres by Experiment and Simulation [J]. Acta Phys. -Chim. Sin., 2004, 20(11): 1303-1307.
[15]	Huang Jian-Hua;Zhu Chao-Ying;Luo Meng-Bo. Monte Carlo Simulation on Surfactant-Polymer Mixed System [J]. Acta Phys. -Chim. Sin., 2004, 20(07): 690-695.

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

PDF (PC)

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Comments

Recommended 10