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中文摘要：
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一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。
英文摘要：
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.
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