费托合成催化中规则几何形状活性相的设计及其数学模型描述

On requirement of new energy and chemistry, the heterogeneous catalysis developed rapidly. However, the mathematical simulation lagged and the description of Fischer-Tropsch catalyst behavior was superficial and experiential. This impaired the application. The project would construct an ideal porous structure by coating/growth of mono-disperse, regular cobalt oxide/iron oxide particles on metal substrate, forming regular, geometry pore which was easy to define and would facilitate buildup of math model. Then, both the intrinsic kinetics and the apparent kinetics, which involving the intra-particle diffusion and liquid effect, would be studied. So, the variables of heterogeneous catalysis would have been disassembled and expressed quantificationally. The clarification of the essence of engineering scale-up would contribute the industry greatly.

在新能源化工需求的推动下，多相催化化学获得快速进展。然而，多相催化的数学模型研究滞后，费托催化剂反应行为的描述仍停留在唯象和经验阶段，这严重削弱了其工程应用效果。本课题拟构建一种理想的孔道体系，即在金属基体上面生长/涂敷单分散、规则的氧化铁/氧化钴颗粒，构造规整、理想几何外形的孔道结构。如此可准确衡量和定义孔道特征，方便建立数学模型。随后，开展两个尺度，即没有内扩散效应（分子级）本征动力学行为和包括内扩散效应（毫米级）的宏观动力学行为研究，并结合液相效应和失活现象，对费托合成的催化剂工程行为，进行模拟和量化研究。对多相催化现象进行因素分离和定量表述，阐明工程放大效应的本质，服务于产业的进步。

费托合成中，传递现象显著影响其反应效率，但传统的无定形催化剂上，很难探究结构与性能的关联。项目通过规则几何形状催化剂的设计，合成了球状、疏水的催化剂，详细表征了催化剂的结构及疏水性能，并研究了这些性质与表界面的扩散行为的关系；研究指导了高选择性合成a烯烃熔铁催化剂的开发，相关技术已进入千吨级中试阶段。

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