Intra-particle mass and heat transfer plays an important role in performance of the exothermic fixed-bed reactor for an isopropanol–acetone–hydrogen chemical heat pump. In this work, an exothermic fixed-bed reactor model, taking into account the actual packing structure, is established in the commercial software Fluent. A 120°segment of a tube with tube-to-particle diameter ratio(n) of4, where realistic particles are packed and set to porous media, is used to simulate the 3D external flow, concentration and temperature fields in the exothermic packed-bed reactor. The influence of catalyst particle diameter(dp) and micropore diameter(d0) on the intra-particle temperature,species distribution, reaction rate and selectivity is discussed. The appropriate dpand d0 are obtained. Simulation results showed that intra-particle temperature gradient is not obvious. Large dpand small d0 lead to remarkable gradient of reaction rate inside the catalyst particle and the decrease in the catalyst efficiency and reduce the acetone conversion and the selectivity in isopropanol. The optimal results reveal that the spherical catalyst with dpof 1 mm and dporeof 10 nm is appropriate for high-temperature acetone hydrogenation. Intra-particle mass and heat transfer plays an important role in performance of the exothermic fixed-bed reactor for an isopropanol-acetone-hydrogen chemical heat pump. In this work, an exothermic fixed-bed reactor model, taking into account the actual packing structure , is established in the commercial software Fluent. A 120 ° segment of a tube with tube-to-particle diameter ratio (n) of 4, where realistic particles are packed and set to porous media, is used to simulate the 3D external flow, concentration The temperature of the exothermic packed-bed reactor. The influence of catalyst particle diameter (dp) and micropore diameter (d0) on the intra-particle temperature, species distribution, reaction rate and selectivity is discussed. Simulation results showed that intra-particle temperature gradient is not obvious. Large dpand small d0 lead to remarkable gradient of reaction rate inside the catalyst particle and the decrease in the catalyst efficiency and reduce the acetone conversion and the selectivity in isopropanol. The optimal results reveal that the spherical catalyst with dpof 1 mm and dporeof 10 nm is appropriate for high-temperature acetone hydrogenation.