¹⁷O NMR Spectroscopy Reveals CO₂ Speciation and Dynamics in Hydroxide-Based Carbon Capture Materials.

ABSTRACT: Carbon dioxide capture technologies are set to play a vital role in mitigating the current climate crisis. Solid-state ¹⁷O NMR spectroscopy can provide key mechanistic insights that are crucial to effective sorbent development. In this work, we present the fundamental aspects and complexities for the study of hydroxide-based CO₂ capture systems by ¹⁷O NMR. We perform static density functional theory (DFT) NMR calculations to assign peaks for general hydroxide CO₂ capture products, finding that ¹⁷O NMR can readily distinguish bicarbonate, carbonate and water species. However, in application to CO₂ binding in two test case hydroxide-functionalised metal-organic frameworks (MOFs) - MFU-4l and KHCO₃-cyclodextrin-MOF,

SUBMITTER: Rhodes BJ 

PROVIDER: S-EPMC11878753 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature