Diffusion of small molecules in metal organic framework materials.

摘要: Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of ${\mathrm{H}}_{2}$, ${\mathrm{CO}}_{2}$, and ${\mathrm{H}}_{2}\mathrm{O}$ metal organic framework MOF-74-Mg. Our study uncovers---at atomistic level---the major factors governing mechanism these small molecules. In particular, we identify four key diffusion mechanisms calculate corresponding barriers, which nicely confirmed by time-resolved experiments. We also answer a long-standing question about existence secondary adsorption sites for guest molecules, show how those affect macroscopic properties. findings important gain fundamental understanding processes nanoporous materials, direct implications usability MOFs gas sequestration storage applications.