Journal of Nanomaterials / 2012 / Article / Fig 28

Review Article

Atomistic Modeling of Gas Adsorption in Nanocarbons

Figure 28

Calculated change in conductance (a) and adsorption energy (b) for N2, O2, H2O, CO, NH3, and H2S on transition metals occupying a monovacancy (top), divacancy I (middle) and divacancy II (bottom) in a (6, 6) carbon nanotube. From [56]; copyright 2010 by the American Physical Society.