Hydrogen (H2) production through natural gas steam reforming is widely adopted due to its cost-effectiveness and energy efficiency. A simulation and optimization study was performed on an industrial natural gas steam reforming system using Aspen Hysys V12 software to optimize this process. The study focused on optimizing various parameters, including the Reformer Reactor, Water Gas Shift Reactor, and purification units such as the Separator and Pressure Swing Adsorption (PSA). The Reformer and Water Gas Shift reactors were set at 900 °C and 300 °C, respectively, to maximize hydrogen production. Under specific conditions of 5 atm pressure and a steam-to-carbon ratio (S/C) of 2.5, the process achieved a hydrogen production rate of 402.2 kg/h. The treatment zone effectively eliminated ~ 100% of undesirable CO2 and CO gases, with only trace amounts of CH4 and H2 remaining in the waste gases. Additionally, the PSA unit efficiently removed ~ 100% of the water from the separator, ensuring water-free dry gases were sent to the PSA unit. The integration of heating and cooling heat exchange units reduced energy consumption by approximately 51.6%. After the removal of undesired gases in our PSA unit, the production yield for the final product (H2, based on dry gas inlet to PSA) is 77.83%, resulting in 100% pure dry H2. In the waste gas outlet (tail gas) of PSA a composition (22.17%), includes CO, CO, H2O, and CH4. Resulting high-quality hydrogen is well-suited for a wide range of applications, including fuel cells, petroleum refining, natural gas refineries, and petrochemical processes.