Simulated porosity and electronic structure of nanoporous carbons

Nanoporous carbon refers to a broad class of materials characterized by nanometer-size pores, densities lower than water, large specific surface areas, and high porosities. These materials find applications in nanocatalysis and gas adsorption, among others. The porosity structure, that determines the properties and functionalities of these materials, is still not characterized in detail. Here, we reveal the detail porosity structure and the electronic properties of a type of nanoporous carbons, the so called carbide derived carbons (CDCs), through a simulation scheme that combines large simulation cells and long time scales at the empirical level with first-principles density functional calculations. We show that the carbon network consists in one layer thick nanographenes interconnected among them. The presence of specific defects in the carbon layers (heptagons and octagons) yields to open pores. These defects are not completely removed through annealing at high temperatures. We also suggest that, in contrast with graphene which is a zero-gap semiconductor, these materials would have a metallic character, since they develop an electronic band around the Fermi level. This band arises from the electronic states localized at the edges of the nanographene layers.