Rational design and preparation for novel denitrogenation adsorbents by computational simulation and improved atom transfer radical polymerization
Rational design and preparation for novel denitrogenation adsorbents by computational simulation and improved atom transfer radical polymerization
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DOI：
10.1039/c3nj00269a
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发表时间：
2013-08
影响因子：
3.3
通讯作者：
Wenming Yang;Lukuan Liu;Zhiping Zhou;Chunxiao Qiu;Pengfei Ma;Hong Liu;Wanzhen Xu
中科院分区：
文献类型：
--
作者：
Wenming Yang;Lukuan Liu;Zhiping Zhou;Chunxiao Qiu;Pengfei Ma;Hong Liu;Wanzhen Xu
将改性表面印迹技术与改进原子转移自由基聚合相结合，通过计算模拟设计并合理制备了具有良好比吸附效果的新型脱氮吸附剂。模拟结果表明，单体类型和吲哚与单体的比例同时影响相互作用能。添加过多的单体会影响模板与单体之间的相互作用能。通过氮吸附、红外分光光度、扫描电镜和热重分析等表征手段对吸附剂的结构特性进行了探讨。采用动力学、等温线、热力学和选择性等静态吸附实验对吸附性能进行了分析。实验结果表明，新型吸附剂符合Elovich动力学方程和Langmuir等温模型。同时，它们对吲哚的选择性高于其他类似物。新型吸附剂在脱氮领域具有潜在的应用价值。
Novel denitrogenation adsorbents with favourable specific adsorption effect were designed by computational simulation and prepared rationally by combining the modified surface imprinting technique with improved atom transfer radical polymerization. The simulated results show that interaction energies are simultaneously affected by both the type of monomer and the ratio between indole and monomers. Adding more monomers wrongly will affect the interaction energy between template and monomer. The structural properties of the adsorbents are discussed by using various characterization measures such as nitrogen sorption measurements, infrared spectrophotometry, scanning electron microscopy and thermogravimetric analysis. A series of static adsorption tests such as kinetic, isotherm, thermodynamic and selectivity were used to analyse the adsorption performance. The test results show that the novel adsorbents conformed to the Elovich kinetic equation and followed the Langmuir isothermal model. Meanwhile, they display higher selectivity towards indole than towards other analogues. The novel adsorbents have a potential application value in the denitrogenation field.