铁基二氧化碳（CO2）加氢直接合成高端α-烯烃工艺简单且催化剂价格低廉，是一条独特的CO2高附加值利用路线。但是，铁基催化剂多变的相态和复杂的表面反应动力学给催化剂理性设计和反应器-催化剂优化集成带来很大挑战。本项目提出以微观动力学分析为核心研究CO2加氢制α-烯烃的多尺度催化环境调控原理。首先构建多活性中心的单事件微观动力学模型，进一步耦合颗粒及反应器尺度模型实现跨尺度模拟。然后设计开展动态现场原位光谱表征，通过结合微观动力学的多尺度模型反演、再现光谱原位池内的反应过程，建立模型预测与光谱信息的量化联系，从而检验微观反应机理。进一步通过敏感度分析推断关键表面反应步骤，阐明微观反应路径耦合规律；利用多尺度模拟解析典型颗粒/反应器结构中的传递对表面反应循环的影响机制，探索实现多尺度协同调控。本项目的研究将为多相催化微观动力学模型校验和匹配微观反应机理的反应器多尺度理性设计提供新的启示。

CO2 hydrogenation to high-end α-olefins over iron-based catalyst provides a unique route for value-added utilization of CO2.Unfortunately, the variety of interchangeable phase states and complex surface kinetics have posed significant challenges on rational design of catalyst and optimization of reactor-catalyst integration. We propose to use microkinetics analysis to deeply understand the control principles of multiscale catalytic environments for CO2 hydrogenation to α-olefins. We will establish a multi-site single-event microkinetics model and couple it to particle and reactor scale models to enable multiscale simulation. Then, we will design and collect operando spectroscopy, and perform multiscale simulation of the operando cell in order to determine the real reaction process undergoing. This allows to quantitatively compare model predictions with operando spectroscopic information to help validating the microkinetics. We will further locate the most significant surface reaction steps and elaborate the coupling behaviors between surface reaction with the help of microkinetics, and explain the energy and mass transfer effects on surface reaction cycles via multiscale simulation. This project will throw new lights upon the verification of microkinetics models and rational design of reactors fitting specific surface reaction mechanisms.