Energy partitioning in H2 formation on interstellar carbonaceous grains : Insights from ab initio molecular dynamics simulations

This dataset includes atomic coordinates in XYZ format for three initial hydrogen adsorption structures on graphene used in the simulations: physisorbed-physisorbed (PP), physisorbed-chemisorbed (PC), and chemisorbed-chemisorbed (CC). It also contains velocity, position, and energy files for simulations at 10K, 30K, and 50K, with 0.2 fs timestep over 2 ps. All calculations were performed using the CP2K software.