NMR studies of adsorption and diffusion in porous carbonaceous materials

Porous carbonaceous materials have many important industrial applications including energy storage, water purification, and adsorption of volatile organic compounds. Most of their applications rely upon the adsorption of molecules or ions within the interior pore volume of the carbon particles. Understanding the behaviour and properties of adsorbate species on the molecular level is therefore key for optimising porous carbon materials, but this is very challenging owing to the complexity of the disordered carbon structure and the presence of multiple phases in the system. In recent years, NMR spectroscopy has emerged as one of the few experimental techniques that can resolve adsorbed species from those outside the pore network. Adsorbed, or in-pore species are shielded with respect to their free (or ex-pore) counterparts. This shielding effect arises primarily due to ring currents in the carbon structure in the presence of a magnetic field, such that the observed chemical shift differences upon adsorption are independent of the observed nucleus to a first approximation. Theoretical modelling has played an important role in rationalising and explaining these experimental observations. Together, experiments and simulations have enabled a large amount of information to be gained on the adsorption and diffusion of adsorbed species, as well as on the structural and magnetic properties of the porous carbon adsorbent. Here, we review the methodological developments and applications of NMR spectroscopy and related modelling in this field, and provide perspectives on possible future applications and research directions. (c) 2021 Elsevier B.V. All rights reserved.

Automated summary

Porous carbonaceous materials play important roles in various industrial applications, with NMR spectroscopy being a key experimental technique for distinguishing adsorbed species within the pore network. The combination of experiments and simulations has provided valuable insights into the adsorption and diffusion of species, as well as the structural and magnetic properties of porous carbon adsorbents.