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利用分子模拟技术对4,6-二甲基二苯并噻吩(4,6-DMDBT)在Co-Mo-S加氢脱硫催化剂001表面物理吸附构象、吸附位置以及相应的吸附体系能量变化进行了考察;通过分子动力学方法研究了Co含量、温度对吸附强度、小分子扩散性能的影响,发现Co／(Co+Mo)原子比在25％-28％之间的Co-Mo-S催化剂表面有利于4,6-DMDBT的物理吸附,且升高温度有利于小分子在催化剂边位吸附,从而部分抵消其空间位阻效应;并用量子力学方法研究了小分子与催化剂001表面的静电作用情况。
The molecular structures of 4,6-DMDBT on the surface of Co-Mo-S hydrodesulfurization catalyst 001 were studied by means of molecular simulation. The adsorption sites and corresponding energy changes of adsorption system The effect of Co content and temperature on the adsorption strength and small molecule diffusion properties was investigated by molecular dynamics method. It was found that the surface of Co-Mo-S catalyst with Co / (Co + Mo) atomic ratio of 25% -28% Which is in favor of the physical adsorption of 4,6-DMDBT. The increase of temperature is favorable for the adsorption of small molecules on the edge of the catalyst, which partially offset the steric hindrance effect. The electrostatic interaction between small molecules and catalyst 001 surface was also studied by quantum mechanics .