Pressure swing adsorption (PSA) technology is among the most efficient techniques for purifying and separating hydrogen. A layered adsorption bed composed of activated carbon and zeolite 5A for a gas mixture (H₂: 56.4 mol%, CH₄: 26.6 mol%, CO: 8.4 mol%, N₂: 5.5 mol%, CO₂: 3.1 mol%) PSA model was built. The simulation model was validated using breakthrough curves. Then, a six-step PSA cycle model was built, and the purification performance was studied. The Box–Behnken design (BBD) method was utilized in Design Expert software (version 10) to optimize the PSA purification performance. The independent optimization parameters included the adsorption time, the pressure equalization time, and the feed flow rate. Quadratic regression models can be derived to represent the responses of purity and productivity. To explore a better optimization solution, a novel optimization method using machine learning with a back propagation neural network (BPNN) was then proposed, and a kind of heuristic algorithm–genetic algorithm (GA) was introduced to enhance the architecture of the BPNN. The predicted outputs of hydrogen production using two kinds of models based on the BPNN–GA and the BBD method integrated with the BPNN–GA (BBD–BPNN–GA). The findings revealed that the BBD–BPNN–GA model exhibited a mean square error (MSE) of 0.0005, with its R–value correlation coefficient being much closer to 1, while the BPNN–GA model exhibited an MSE of 0.0035. This suggests that the BBD–BPNN–GA model has a better performance, as evidenced by the lower MSE and higher correlation coefficient compared to the BPNN–GA model.

High purity hydrogen is a necessary need for fuel cell. Pressure swing adsorption (PSA) technology is one of the effective methods for hydrogen purification and separation. A layered adsorption bed packed with activated carbon and zeolite 5A for five-component gas mixture (H2/CH4/CO/N2/CO2=56.4/26.6/8.4/5.5/3.1 mol%) PSA model was built. The model was validated by breakthrough curves and comparing the results with the experimental data. The purification performance of six-step layered bed PSA cycle was studied using the model. In order to optimize the cycle, the Box-Behnken design (BBD) method was used, as implemented in Design Expert™. In addition to adsorption time, the pressure equalization time and the feed flow rate were considered as independent optimization parameters. Quadratic regression equations were then obtained for three responses of the system, namely purity, recovery, and productivity. To explore a better optimization solution, a novel optimization method of machine learning with back propagation neural network (BPNN) was proposed in this work, a kind of heuristic algorithm of genetic algorithm (GA) is introduced to optimize the structure of BPNN. The predicted outputs of hydrogen production using two kinds of models based on back propagation neural network-genetic algorithm (BPNN-GA) and BBD method integrated with BPNN-GA (BBD-BPNN-GA) models. The results showed that the BBD-BPNN-GA model have a better performance with the mean square error (MSE) of 0.0005, while the MSE of BPNN-GA model was 0.0035. And the correlation coefficient of R-values were much closer to 1 of the BBD-BPNN-GA model, which was illustrated that the BBD-BPNN-GA model can be effectively applied to the prediction and optimization of PSA process.