Table 1: Hydrogen adsorption on graphene: data selected from recent atomistic simulations.

AdsorptionDoping/site (eV) (nm)DFT modelReference

H2PH−0.0860.268LDA[11]

HCT−0.200LDA[12]

HCT−0.6700.113GGA[166]

H2PLiH−0.9880.213B3YLP [134]
KH−0.7010.304

H2PH−0.0920.270LDA [13]
LiH−0.1840.259

HCT−1.4410.110GGA[162]

H2PCaEdge−0.2GGA [135]
Ca/BEdge −0.2

H2PLi/BH−0.2GGA[136]

In the “Adsorption” column, C and P stand for chemisorption and physisorption, respectively (a chemisorbed hydrogen molecule involves its dissociation). In the “Doping/site” column, H, T, and B indicate adsorption on a Hollow, Top, and Bridge site, respectively. 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.