Thermochemical energy storage (TCES) has attracted significant attention in recent years due to some unique features of the technology such as very high energy density and negligible heat loss during storage. The TCES, however, is still at its early stage of development currently at a technology readiness level of 1–3. Major technical challenges of the TCES include materials stability, charge/discharge kinetics and limited temperature lift. Here we firstly studied the application of shell-and-tube thermochemical reactor with silica gels as heat storage material in open TCES system by experimental method. And then validated model (the maximum root mean square percentage error of 13.62% between the modeling and experiments) of single tube reactor containing 0.29 kg silica-gel was established to numerically investigate the discharging behavior of the thermochemical reactor under different operating conditions and flow directions of air and water. The numerical simulation results showed inverse heat transfer occurred for a counter-flow of air-water. The problem could be solved by changing the counter-flow of air and water to the parallel-flow. Thus, the water outlet maximum temperature limit was broken through. The total heat uptake increased by at least 24.14% when water flow rate was less than 0.36 kg/h and 11.93% when air flow rate was more than 1.07 kg/h, respectively. By increasing the inlet temperature of air and water from 23 °C to 38 °C, the maximum temperature lift could be significantly increased by 79.94% for air and 80.81% for water, respectively. Meanwhile, the total heat uptake increased by 107.44%. For a completely charging and discharging process, the discharging rate of parallel-flow was faster than that of counter-flow.