Atomistic Modeling of Gas Adsorption in Nanocarbons
Minimum-energy path of dissociation of a H2 molecule obtained from the CI-NEB calculation (a)–(e). Numbers are the distance between the hydrogen atoms in angstroms. (f) The calculated minimum energy path of the dissociation of the H2 molecule. Two activation energy barriers at 32 and 28 meV are found, respectively, from left to right. From  copyright 2008 by the American Physical Society.