Journal of Nanomaterials / 2012 / Article / Fig 22

Review Article

Atomistic Modeling of Gas Adsorption in Nanocarbons

Figure 22

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 [168] copyright 2008 by the American Physical Society.