A palladium membrane reactor has been applied as a promising chemical hydrogen carrier to recover the hydrogen from cyclohexane. However, it is found that increasing feed rate resulted in a larger deviation from the ideal analytical model assuming plug flow and isothermal conditions. This study, therefore, presents a CFD (computational fluid dynamics) model development, which takes into account the mass and heat transfer, and its validation for the dehydrogenation of cyclohexane in a shell-and-tube type of palladium membrane reactor. The CFD model clearly shows that the temperature and concentration distributions were formed both in the radial and axial directions. Simulation results with cyclohexane dehydrogenation were in good agreement with the experimental data. It is expected that the model developed in this study will be applicable to more complicated reactor design and analysis.