Properties and catalytic activity of magnetic and acidic ionic liquids: experimental and molecular simulation.
Properties and catalytic activity of magnetic and acidic ionic liquids: experimental and molecular simulation.
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DOI：
10.1016/j.carbpol.2014.01.071
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发表时间：
2014-05
影响因子：
11.2
通讯作者：
Cunshan Zhou;Xiaojie Yu;Haile Ma;Xingyi Huang;Henan Zhang;Jian Jin
中科院分区：
文献类型：
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作者：
Cunshan Zhou;Xiaojie Yu;Haile Ma;Xingyi Huang;Henan Zhang;Jian Jin
利用双功能磁性和酸性离子液体（MAIL）将纤维素水解为平台化学品，可以通过产品的轻松分离和高效的催化剂可回收性来解决一些实际挑战。在这项工作中，合成了七种 Cnmim/FeCl4MAIL，并结合实验和分子动力学进行了研究。 MAIL 含有 FeCl4−阴离子，表现出典型的硬磁材料行为，具有相当强的磁化率。这些 MAIL 在 250–310 °C 下保持稳定，分解在 250/310–480–810 °C 下分两步开始，并形成未分解的残留物。利用密度泛函理论计算研究了金属氯化物在CnmimCl离子液体中葡萄糖/木糖转化为5-羟甲基糠醛反应的吉布斯能，结果表明C3mim/WCl3可能是最有希望的催化剂。 MAIL 由于其易于产品分离和高效的催化剂可回收性，有可能开辟有前景的新型催化系统。
The exploitation of dual functional magnetic and acidic ionic liquids (MAILs) for hydrolysis of cellulose to platform chemicals can solve some practical challenges through easy separation of products and efficient catalyst recyclability. In this work, seven Cnmim/FeCl4MAILs were synthesized and investigated with combined experimental and molecular dynamics. The MAILs contained FeCl4−anions and exhibited a typical hard magnetic materials behavior with rather strong magnetic susceptibilities. These MAILs were stable up to 250–310 °C, the decomposition was started up at 250/310–480–810 °C in two steps with the formation of the undecomposed residue. The Gibbs energy for the reaction of glucose/xylose conversion to 5-hydroxymethylfurfural by metal chlorides in the CnmimCl ionic liquid was studied using the density functional theory calculations and the results that C3mim/WCl3may be the most hopeful catalyst. The MAILs have the potential to open up promising new catalytic systems because of their easy product separation and efficient catalyst recyclability.