论文部分内容阅读
The density functional theory (DFT) with dispersion corrections was used to study the adsorption behavior of sulfur and nitrogen compounds on NiMoS phase. The calculations were performed based on a hexagonal cluster model including the Mo-edge, the S-edge, and the rarely mentioned cer site. It was found that the adsorption of quinoline is stronger than that of benzothiophene at all the active sites. It indicated the origin of the inhibition effect of nitrogen compounds on HDS. And Ni atoms located around Mo-edge and cer site exhibit higher adsorption selectivity to sulfur compounds than the nitrogen ones. It means that the increase in Ni-promoting effect may weaken the inhibition effect of nitrogen compounds on HDS.