Are Slit Pores in Carbonaceus Materials Real?

Abstract

Nanoporous carbon is a widely studied material due to its potential applications in hydrogen storage or for filtering undesirable products. Most of the developments have been experimental although some simulation work has been carried out based on the use of graphene sheets and/or carbon chains and classical molecular dynamics. The slit pore model is one of the oldest models proposed to describe porous carbon. Developed by Emmet in 1948 [1] it has been recurrently used and in its most basic form consists of two parallel graphene layers separated by a distance that is taken as the width of the pore. Its simplicity limits its applicability since experimental evidence suggests that the walls of the carbon pores have widths of a few graphene layers [2], but it still is appealing for computational simulations due to its low computational cost. Using a previously developed ab initio approach to generate porous semiconductors [3] we have obtained porous carbonaceous materials with walls made up of a few graphene layers (four layers), in agreement with experimental results; these walls are separated by distances comparable to those used in the slit pore model [4]. This validates the idea of a modified slit pore model obtained without the use of ad hoc suppositions. Structures will be presented, analyzed and compared to available experimental results.