In this study, simulation models are developed to analyze, design and optimize the Cu–Cl cycles using the Aspen PlusTM chemical process simulation package. Energy, exergy and yield effectiveness of the process, based on three, four and five-step cycles, is examined. The thermal efficiency of the five-step thermochemical process is calculated as 44%, of the four-step process is 43% and of the three-step process is 41%, based on the lower heating value of hydrogen. Sensitivity analyses are performed to study the effects of various operating parameters on the efficiency and yield. A parametric study is conducted and possible efficiency improvements are discussed. Furthermore, new system configurations for the Cu–Cl cycle are developed for performance improvement in this study. Various design schemes, based on three, four and five-step Cu–Cl cycles, are analyzed and compared. Also, recommendations for implementation of these new design schemes are presented in detail.