Non-Bonded Interaction Driven Morphology Evolution of CuMOF@MXene Energetic Composites: Synergistic Optimization of Thermal Stability and Combustion Performance

Hybrid materials with tunable properties, particularly metal-organic frameworks (MOFs)@MXene composites have emerged as a cutting-edge research focus different applications. In this study, a novel energetic CuMOF composed of Cu²⁺ and 3-(tetrazol-5-yl) triazole is synthesized, followed by the development of CuMOF@MXene composites (CuMOF@MXx) via a facile one-step hydrothermal method. This approach leverages the interfacial “Ti─O···Cu” non-bonded interactions to achieve composites with diverse morphologies. Subsequently, both experiments and theoretical calculations verify the presence of these non-bonded interactions and their influence on morphology, thermal property, and combustion performance of the composites. The morphologies of composites transition from a flower-like structure to a spherical shape with the addition of Ti₃C₂T_x MXene. Furthermore, simultaneous thermogravimetry-differential scanning calorimetry tests, along with non-isothermal kinetic analysis, indicate that CuMOF@MX₄ has a higher initial temperature of 354.2 °C for runaway reaction and a larger activation energy of 211.58 kJ mol⁻¹, compared to CuMOF (314.9 °C and 202.56 kJ mol⁻¹). In addition, the combustion tests demonstrate that CuMOF@MXx exhibit more intense and rapid combustion. This work demonstrates the critical role of the non-bonded interaction between CuMOF and Ti₃C₂T_x interfaces in regulating the structure and properties of the composites, and the possible mechanism of this process is also elucidated. © 2025 The Author(s). Advanced Science published by Wiley-VCH GmbH.