<p>The hydrogenation of a two-dimensional germanene system was studied using density functional theory calculations and molecular dynamics simulation. Hydrogen atoms adsorbed on the two-dimensional Ge surface were observed at both high- and low-buckling peak positions. Model optimization was conducted, and three configurations of hydrogen adsorption on 2D Ge were explored. We calculated the adsorption energies, energy band structures, and phonon spectra for all three models. The adsorption site at the low-buckling peak was identified as the least stable binding location, making it the easiest for hydrogen atoms to escape from the 2D Ge surface. Additionally, the effects of boundary constraints and hydrogen attraction led to an increased buckling height in the germanene structure. The photoelectric properties of the material were thoroughly investigated and analyzed.</p> Graphical abstract