On the role of small copper clusters in catalyzing ammonium perchlorate decomposition: Insights from density functional theory

Abstract

Ammonium perchlorate (AP) is a relevant solid propellant oxidizer involving consecutive decomposition of HClO₄ as a key process to improve performance in rocket propulsion. In this work, we evaluate the small regime copper clusters, ranging from Cu₃ to Cu₈, as a low-cost metal source favoring the high-energy release. Our results show the variation in the energy profiles suggesting a Cu₃/Cu₇ mixture as a plausible alternative for enhancing the decomposition process, particularly for the low-temperature decomposition regime of AP. Hence, smaller copper clusters are noted as efficient decomposition catalysts that influence the activation energy mediating the AP decomposition steps.