Molecular-Level Insight into CO₂ Adsorption on the Zirconium-Based Metal–Organic Framework, UiO-66: A Combined Spectroscopic and Computational Approach

Carbon dioxide (CO2) capture and separation in sorbent materials relies on the interactions that take place between guest molecules and topological or chemical features of the sorbent. Although researchers have developed an immense library of metal–organic framework (MOF) designs, which range in shape, size, and chemical functionality, a molecular-level understanding of how MOF structure and functionality affect capture and transport has yet to...