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用 Monte Carlo方法研究了非均相催化剂表面吸附态氢原子的迁移对催化反应活性的影响 ,模拟结果表明 ,吸附态氢原子扩散很慢时 ,表面活性位很快被氢原子饱和 ,转换频率 TOF增大到一定程度时很快下降 ;而当表面吸附态氢原子的扩散速率达到足够大的程度时 ,TOF将不再受氢原子扩散的影响 .
The Monte Carlo method was used to study the effect of the migration of adsorbed hydrogen atoms on the catalytic activity of heterogeneous catalysts. The simulation results show that the surface active sites are rapidly saturated with hydrogen atoms when the diffusion of hydrogen atoms is very slow. The conversion frequency TOF Increases rapidly to a certain extent, and when the rate of diffusion of surface-adsorbed hydrogen atoms reaches a sufficient level, TOF will no longer be affected by the diffusion of hydrogen atoms.