Journal of Nanomaterials / 2012 / Article / Tab 3

Review Article

Atomistic Modeling of Gas Adsorption in Nanocarbons

Table 3

Hydrogen adsorption on a CNT: data selected from recent atomistic simulations.

AdsorptionSWCNT/dopantSite (eV) (nm)DFT modelReference


HC(5,5)Full coverage−2.10/−1.750.112LDA/GGA[40]

HC(5,5)Caps coverage−2.94AM1[39]


H2P(8,0)   −0.0570.310GGA + VdW
PLi  0.210[111]
CPt    −1.180.157

H2C(8,0)Ti  −0.8300.173GGA[28]

H2C(5,5)Pt  −0.4910.166GGA[44]

H2P (10,10) Li  −0.1800.210GGA [43]


In the “Adsorption” column C and P stand for chemisorption and physisorption, respectively (a chemisorbed hydrogen molecule involves its dissociation). Blank spaces in the column of binding energies and/or equilibrium distances indicate the missing of the corresponding values in the original paper. Further details are referred in the cited articles.