Ab initio Computationally Generated Nanoporous Carbon and its Comparison to Experiment

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. Here we present an application of our recently developed ab initio method [1] for the generation of group IV porous materials. The method consists in constructing a crystalline diamond supercell with 216 atoms of carbon and a density of 3.546 g/cm 3 , then lengthening the supercell edge to obtain a density of 1.38 g/cm 3 , yielding a porosity of 61.1 % in order to be able to compare with experimental results reported in the literature [2]. We then subject the resulting supercell to an ab initio molecular dynamics process at 1000 K during 295 steps. The radial distribution functions obtained are compared to experiment to discern coincidences and discrepancies.