反应吸附脱硫吸附剂中活性金属的优选:DFT研究
首发时间:2012-12-27
摘要:在反应吸附脱硫技术中,为了选出最优活性金属,进而研发高效脱硫吸附剂,本文采用DFT方法对7种过渡金属表面的噻吩反应吸附进行了计算。噻吩最容易吸附在金属表面的活性位置--空位;存在d带空穴的金属Cr、Co、Ni、Mo对噻吩的吸附要强于不具有d带空穴的金属Cu、Ag、Au;7种金属的瞬时吸附脱硫活性顺序为Cr>Co>Mo≈Ni>>Cu>Ag>Au;同族和同周期过渡金属的吸附稳定性均随随原子序数的增大而减小。计算结果不仅解释了过渡金属脱硫活性高低的顺序及其原因,而且为高效吸附剂的制备提供了方向性的指导。
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Preference of active metals in reactive adsorption desulfurization adsorbents:DFT study
Abstract:To select the excellent active metal and develop the efficient desulfurization adsorbents for reactive adsorption desulfurization technology, this paper is focus on calculations of reactive adsorption of thiophene on seven transitional metals' surfaces by DFT. The hollow site that is the active site of metal surface is most likely to be adsorbed for thiophene. Adsorption of thiophene on metals like Cr、Co、Ni、Mo which have d band holes is stronger than on metals like Cu、Ag、Au which have no d band holes. Instantaneous adsorption desulfurization order of these seven metals is Cr>Co>Mo≈Ni>>Cu>Ag>Au. Adsorption stability of metals which are in the same period or same main group will decrease as the atomic number increases. Calculations not only explain the order of metals above and its reason, but also provide theoretical guidance for the preparation of efficient adsorbents.
Keywords: DFT reactive adsorption of thiophene transitional metals desulfurization activity
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