石油学报（石油加工）
石油學報（石油加工）
석유학보（석유가공）
ACTA PETROLEI SINICA(PETROLEUM PROCESSING SECTION)
2010年
1期
82-86
,共5页
陈晓陆%孙兆林%王洪国%王阔%宋丽娟
陳曉陸%孫兆林%王洪國%王闊%宋麗娟
진효륙%손조림%왕홍국%왕활%송려연
密度泛函理论(DFT)%竞争吸附%烯烃%脱硫
密度汎函理論(DFT)%競爭吸附%烯烴%脫硫
밀도범함이론(DFT)%경쟁흡부%희경%탈류
density functional theory(DFT)%competitive adsorption%olefin%desulfurization
依据密度泛甬理论(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丌_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.
依據密度汎甬理論(DFT)研究瞭硫化物及烯烴在Cu(Ⅰ)Y分子篩上的化學吸附.利用廣義梯度近似方法,採用6T分子篩糰簇模型,對硫化物和烯烴在Cu(Ⅰ)Y分子篩上的吸附行為進行瞭模擬計算.計算結果錶明,在Cu(Ⅰ)Y分子篩上烯烴分子的吸附能大于噻吩分子,與實驗結果一緻.通過Mulliken佈居數分析硫化物和烯烴在Cu(Ⅰ)Y分子篩上的吸附行為髮現,吸附劑與烯烴雙鍵的丌_絡閤作用彊度彊于與硫化物的作用彊度,進而導緻烯烴對硫化物的脫除效果有明顯的影響.
의거밀도범용이론(DFT)연구료류화물급희경재Cu(Ⅰ)Y분자사상적화학흡부.이용엄의제도근사방법,채용6T분자사단족모형,대류화물화희경재Cu(Ⅰ)Y분자사상적흡부행위진행료모의계산.계산결과표명,재Cu(Ⅰ)Y분자사상희경분자적흡부능대우새분분자,여실험결과일치.통과Mulliken포거수분석류화물화희경재Cu(Ⅰ)Y분자사상적흡부행위발현,흡부제여희경쌍건적기_락합작용강도강우여류화물적작용강도,진이도치희경대류화물적탈제효과유명현적영향.
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.
