For LOHC cycling applications, the ideal situation is to obtain 100% conversion and selectivity to ensure a continuous run of cycles in storing and releasing hydrogen in LOHCs. As a hypothetical comparison, the reactor (R-1) was modelled as an adiabatic RStoic in Aspen Plus with the reaction taking place at 98% conversion of acetone and 100% IPA selectivity. Into the reactor, the acetone to hydrogen feed mole ratio was 1:4. A pressure of 2MPa was maintained throughout the reactor and the reactor outlet temperature was 120℃. The product stream (S-5) containing mixed liquid and gas product at 120℃ was cooled to 25℃ before being introduced to the liquid-gas flash separator (F-1). From the flash separator, unreacted hydrogen gas was recovered from the top product stream (S-8) with a mole fraction of 99.5% (90wt.%). The rest was IPA and unreacted acetone. The unreacted hydrogen can be recycled back to the reactor to react with acetone and also serve as a diluent for the exothermic TCH reaction. A hydrogen mole fraction of at least 90% is desired to be able to recycle as much of the hydrogen gas without accumulating excess IPA. A fraction of recovered hydrogen (93%) was recycled back to the hydrogen feed stream while the rest was purged out the system to limit the amount of IPA in the reactor feed. The recovered hydrogen also acted as a diluent to ensure reaction did not exceed the desired temperature range.