Hydrogen molecule interacting with palladium cluster anchored to graphene vacancy (H2Pd6Cvac )

The dataset contains 100 ab-initio molecular dynamics simulations generated by DFT. It captures hydrogen molecule interacting with palladium cluster anchored to the graphene vacancy. Different processes such as H2 scattering after one or multiple bouncing events, as well as H2 adsorption and H2 dissociation on the Pd6 cluster that often involve Pd6 isomerization are observed.Dataset was originally generated forAlducin, Maite, et al. "Dynamics of cluster isomerization induced by hydrogen adsorption." The Journal of Physical Chemistry C 123.24 (2019): 15236-15243.Each of the 100 AIMD simulations is encoded in the ASE Trajectory object, and corresponding velocities are assumed to be in the basis of lattice vectors multiplied by the integration time of the underlying simulation.