Atomistic Simulation of Gas Adsorption in Carbon Nanostructures

The recent scientific literature concerning gas adsorption in carbonaceous nanostructures for storage or sensoring purposes is affected by a significant dispersion of the experimental data, mainly due to the different characters of the investigated samples arising from the variety of the synthesis techniques employed and their reproducibility limits. Thus, atomistic simulations and related techniques turned out to be crucial to study the properties of these systems in order to orientate and to support the experiments, to suggest possible new routes, and to evidence the physical limits affecting them for application purposes. In consideration of the extent of the theme, we have chosen to treat in this chapter only some of the most popular theoretical approaches that we consider close to our experience and to discuss some of the results obtained without any purpose of completeness. Part of the chapter is dedicated to the hydrogen adsorption for its obvious importance and the exceptional efforts devoted to it by the scientific community.