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The thermodynamic and kinetic properties of hydrogen adatoms on graphene areimportant to the materials and devices based on hydrogenated graphene. Hydrogendimers on graphene with coverages varying from 0.040 to 0.111 ML (1.0 ML $=3.8\times10^{15}$cm$^{-2}$) were considered in this report. The thermodynamicand kinetic properties of H, D and T dimers were studied by ab initiosimulations. The vibrational zero-point energy corrections were found to be notnegligible in kinetics, varying from 0.038 (0.028, 0.017) to 0.257 (0.187,0.157) eV for H (D, T) dimers. The isotope effect exhibits as that the kineticmobility of a hydrogen dimer decreases with increasing the hydrogen mass. Thesimulated thermal desorption spectra with the heating rate $\alpha = 1.0$ K/swere quite close to experimental measurements. The effect of the interactionbetween hydrogen dimers on their thermodynamic and kinetic properties wereanalyzed in detail.

The thermodynamic and kinetic properties of hydrogen dimers on graphene