基于分子模拟技术的Cu(I)Y分子筛对硫化物及烯烃选择性吸附行为的分析  

MOLECULAR SIMULATION STUDIES OF SELECTIVE ADSORPTION BEHAVIOUR OF SULPHUR AND OLEFIN COMPOUNDS ON Cu(I)Y ZEOLITE

作　　者：陈晓陆[1] 孙兆林[1] 王洪国[1] 王阔[1] 宋丽娟[1,2] 

机构地区：[1]辽宁石油化工大学辽宁省石油化工重点实验室,辽宁抚顺113001 [2]中国石油大学化学化工学院,山东东营257061

出　　处：《石油学报（石油加工）》2010年第1期82-86,共5页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：国家自然科学基金项目(20476042和20776064);国家重点基础研究计划"973"项目(2007CB216403)资助

摘　　要：依据密度泛函理论(DFT)研究了硫化物及烯烃在Cu(I)Y分子筛上的化学吸附。利用广义梯度近似方法,采用6T分子筛团簇模型,对硫化物和烯烃在Cu(I)Y分子筛上的吸附行为进行了模拟计算。计算结果表明,在Cu(I)Y分子筛上烯烃分子的吸附能大于噻吩分子,与实验结果一致。通过Mulliken布居数分析硫化物和烯烃在Cu(I)Y分子筛上的吸附行为发现,吸附剂与烯烃双键的π-络合作用强度强于与硫化物的作用强度,进而导致烯烃对硫化物的脱除效果有明显的影响。The interactions between olefin or sulphur compounds and the Cu（I）Y adsorbent were investigated by using a density functional theory （DFT） method. The calculations were based on the cluster models of 6T. The interaction energies calculated in the systems indicated that the adsorption ability of olefin was stronger than that of sulphur compounds, being consistent with the experimental results. The results of the Mulliken population analysis indicated that the π-complexation adsorption behaviour of olefins was stronger than that of sulphur compounds, resulting in lower desulfurization efficiency for producing ultra clean fuels.

关 键 词：密度泛函理论(DFT) 竞争吸附 烯烃 脱硫 

分 类 号：O641[理学—物理化学]