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.
