Unravelling the structure of CO 2 in silica adsorbents: an NMR and computational perspective.

This comprehensive review describes recent advancements in the use of solid-state NMR-assisted methods and computational modeling strategies to unravel gas adsorption mechanisms and CO 2 speciation in porous CO 2 -adsorbent silica materials at the atomic scale. This work provides new perspectives for the innovative modifications of these materials rendering them more amenable to the use of advanced NMR methods.