A DFT Study on the Adsorption Behavior of Sulfur and Nitrogen Compounds on the NiMoS Phase
作者：Wang Wei,Li Huifeng,Han Wei,Zhang Le,Zhao Xiaoguang,Li Mingfeng
摘要：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 corner 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 corner 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.
发文机构：SINOPEC Research Institute of Petroleum Processing
关键词：HYDRODESULFURIZATIONNiMoSSULFURCOMPOUNDSNITROGENCOMPOUNDS46-dimethyldibenzothiopheneADSORPTION
分类号： O64[理学—物理化学][理学—化学]
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