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利用ＭｏｎｔｅＣａｒｌｏ（ＭＣ）方法研究了吸附态物种表面迁移对程序升温脱附谱图的影响。在ＭＣ模型中，催化剂表面用一个二维的方格网络表示，网络格点表示吸附活性位。两种不同的活性位完全随机地分布在表面上。模拟结果表明，两种吸附位的脱附活化能相差不太大时，表面迁移会使高温峰和低温峰发生重叠。而当两种脱附活化能相差比较大时，表面迁移会使高温峰提前出现，但峰位置不会发生明显的变化。
Monte Carlo (MC) method was used to study the influence of surface migration of adsorbed species on temperature-programmed desorption spectra. In the MC model, the surface of the catalyst is represented by a two-dimensional grid of cells, and the grid of dots represents the active sites for adsorption. Two different active sites are completely randomly distributed on the surface. The simulation results show that when the activation energy of desorption of two adsorption sites is not too different, the surface migration will overlap the high temperature peak and the low temperature peak. When the difference between the activation energy of the two desorption is relatively large, the surface migration will cause the high temperature peak to appear ahead of time, but the peak position will not change obviously.