50%–80% of the hydrocarbons in gasoline engine emissions come from during cold starts. Zeolites are often used to adsorb HCs during gasoline engine cold-starting. In order to investigate the effect of adsorption enhancement of different molecular sieves on HCs during gasoline engine cold-starting. In this paper, the adsorption properties of Beta, MOR and FER zeolites at different temperatures were simulated based on Monte Carlo method using propylene and toluene as probe molecules. The results show that all three molecular sieves exhibit good adsorption properties at low temperatures. The adsorption capacity decreased with increasing temperature. The molecular sieves tend to adsorb molecules with diameters similar to the pore size of zeolite. In addition, the three-dimensional zeolites Beta and FER showed better adsorption properties than the one-dimensional zeolites. Based on Monte Carlo method, the adsorption properties of Beta, MOR and FER molecular sieves were investigated at different temperatures under multi-components using toluene, isopentane, propylene, ethylene, methane and water as adsorbents. The results showed that there was a competitive adsorption among the components due to the limited adsorption sites in the molecular sieve channels. Large molecules such as toluene and isopentane occupied most of the adsorption sites and hindered the adsorption of small molecules.