(687a) Controllable Phase Transition of CuBTC Metal-Organic Framework and Its Application in CO2 Capture and Storage

As one of the most studied metal-organic frameworks, CuBTC has been considered promising in the fields of adsorption, separation and catalytic reaction. However, the expensive commercial price and the thermal/hydrostatic stability are two limiting factors for industrial utilization of CuBTC. Here we report a controllable and reversible 1D/3D phase transition of CuBTC structures, and demonstrate its application in CO₂ capture and storage. By ab initio density functional theory (DFT) calculation and reactive molecular dynamics simulation, we study at the electron and molecular level the stability of 1D and 3D CuBTC structures, the potential reversible phase transition, and the CO₂/CuBTC interactions.  Together with the experimental evidence, we discuss the mechanism of the controllable 1D/3D phase transition, the role of hydrogen bond network, the ratio of 1D/3D strucutures and its experimental implementation. The fast and controllable characteristics of the 1D/3D phase transition make CuBTC material a promising candidate in CO₂ separation and storage.