Publication date: 28th August 2024
Structural characterization of porous carbon materials is critical for the evaluation of their synthesis procedures and performance as electrodes in alkali-ion batteries. Throughout the last decades, many methods have been employed to determine porosity properties from gas adsorption such as surface area, pore size distribution (PSD) and real density. However, gas adsorption models use 1D structures of carbon nanopores, although adsorption and separation properties of nanoporous carbons are governed by 3D pore parameters. Estimating the 3D nanostructure of nanoporous carbons using gas adsorption would accelerate progress in fundamental research and optimisation of nanoporous carbon electrodes. We report here a promising 3D pore nanostructural characterization from gas adsorption. Using atomistic simulations, we have generated a database of large and realistic 3D porous carbon structures spanning a wide range of pore sizes and geometries. The 3D pore structures correlate very well with the local carbon structure as experimentally determined by high-resolution TEM observations and can successfully predict adsorption of different gases. This is a powerful procedure that can be extended to other materials, and with enough computer power, to larger pore sizes. Such advanced characterisation techniques able to give insight into the pore structure will enable to understand the role of porosity and pore topology in ion storage.
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