Table 3: Hydrogen adsorption on a CNT: data selected from recent atomistic simulations.

Adsorption SWCNT/dopant Site (eV) (nm) DFT model Reference H2 P (5,5) —   −0.043 0.29 LDA [38] H C (5,5) — Full coverage −2.10/−1.75 0.112 LDA/GGA [40] H C (5,5) — Caps coverage −2.94 — AM1 [39] H2 P (10,0) —   −0.113 0.281 LDA   (5,5)   −0.084 0.319 [48] (17,0)   −0.049 0.255   H2 P (8,0)  —    −0.057 0.310 GGA + VdW   P Li    — 0.210 [111] C Pt      −1.18 0.157   H2 C (8,0) Ti    −0.830 0.173 GGA [28] H2 C (5,5) Pt    −0.491 0.166 GGA [44] H2 P  (10,10)  Li    −0.180 0.210 GGA [43] Li-peapod   −0.217 0.208 H2 C/P (8,0) Pd   −0.800 — GGA [45]

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.