Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (11): 2009-2014.doi: 10.3866/PKU.WHXB201409091

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

REN Xiu-Bin, ZHOU An-Ning, ZHANGJie-Bing   

  1. College of Chemistry and Chemical Engineering, Xi'an University of Science and Technology, Xi'an 710054, P. R. China
  • Received:2014-06-05 Revised:2014-09-09 Published:2014-10-30
  • Contact: REN Xiu-Bin E-mail:renxb@xust.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (51174279) and Department of Education Fund of Shaanxi Province, China (2010JK685).

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