Manipulating d-Band Center of Cu(I)-MOFs for Catalytic Ignition of [BMIM]N(CN) 2 IL-H 2 O 2 Propellants

The novel ionic liquid-H2O2 propellants are urgently to solve the intrinsic ignition problem for achieving the aerospace applications. We addressed this issue by tuning the d-band center to adjust the catalyst's adsorption strength for IL/H2O2 toward the optimal value, thus enhancing catalytic activities for the efficient decomposition of H2O2 to generate reactive oxygen species. Herein, the regulation of the d-band center of Cu(I) in Cu(I)-MOF catalyst by precise ligand engineering design was studied. Remarkably, The Cu-S3 coordination of Cu-SH' shifts its d-band center closer to the Fermi level, promoting the adsorption of [BMIM]N(CN)2 and H2O2. Cu-SH' enables efficient H2O2 activation and robust •OH and 1 O2 generation to trigger the rapid self-ignition of [BMIM]N(CN)2-H2O2 propellant. The resulted tid as low as 18.4 ms is nearly 34% lower than that of homogeneous catalyst [FcCH2N(CH3)3]2[Cu2I4]. This work provides fundamental insights into the design of efficient ligand-based combustion catalysts for the higher performance of rockets and spacecrafts.