Modelling of the supported ionic-liquid-Phase (SILP) catalyst system

离子液相（SILP）催化剂系统是一种固体催化剂，由扩散层大小的离子液体膜和均匀溶解的催化剂（过渡金属配合物）组成，这些催化剂被限制在多孔的高面积支撑材料的表面。离子液体通过物理吸附、系留或共价锚定保持在表面区域。本课题的研究重点是IL的物理吸附，研究目标是建立该反应的模型。作为模型系统编号。1、选择了丙烷加氢制丙烷。这个反应没有工业意义，只包括易于在热力学系统中表示的极性物质。此外，产物之间不能相互反应，因此不会产生副产物。在这个联合研究计划的第二个阶段（第4-6年），开发的方法将扩展到极性系统，如氢甲酰化，其中涉及极性和非极性化合物，并且副反应是已知的。目前的技术水平是一个粗略的总体动力学表达式，其中包括氢的分压，但忽略了IL和热力学方面。该方案模拟了氢和丙烷在IL中的溶解度以及产物丙烷的溶解速率。要回答的第一个问题是，载体的表面是否改变了IL的性质。第二步是基于活性（而不是浓度）建立均相反应的模型。在这个工具被设置好之后，IL的化学性质可以被用于反应。它应该溶解反应物而不是溶解生成物，从而迫使反应以最大速度进行。此外，通过快速溶解可以避免产物与副产物的反应。这种模型可以很容易地应用于其他重要的单胞动力学反应。

Ionic Liquid Phase (SILP) catalyst systems are solid catalysts consisting of an ionic liquid film in the size of a diffusion layer with a homogeneously dissolved catalyst (transition-metal complex) confined on the surface of a porous, high-area support material. The ionic liquid is held on the surface area by physisorption, tethering, or covalent anchoring. This proposal focuses on physisorption of the IL. The research goal is the modeling of this reaction. As the model system no.1, the hydrogenation of propen to propane has been chosen. This reaction is of no industrial significance but includes only apolar substances being easy to represent in a thermodynamical system. Further, the products cannot react with each other so no side products are expected. For the 2nd period of this joint research programme (year 4-6) the developed methodology will be extented to polar systems like the hydroformylation, where polar and non-polar compounds are involved and side reaction are known. The present state-of-art is a rough overall kinetic expression which includes the partial pressure of the hydrogen but the IL and thermodynamical aspects are neglected. This proposal models the solubility of the hydrogen and the propen in the IL and the dissolution rate of the product propane. A 1st question to be answered is whether the surface of the support changes the nature of the IL. The 2nd step is the modeling of the homogeneous reaction on the basis of activities (not concentrations). After this tool has been set-up, the chemical nature of the IL can be adopted to the reaction. It should dissolve the reactants and not dissolve the products thus forcing the reaction to run at maximum speed. In addition, the reaction of products to side-products will be avoided by a quick dissolution. Such a model can be easily adopted to other important SILP reactions.