We then use DFT calculations to evaluate the surface energies of the (100), (111), and (110) surfaces to establish the relative abundance of each surface in polycrystalline materials. We explore three AFM geometries for each crystalline facet by alternating magnetic spins along (100), (111), and (110) planes. These results are also discussed in terms of the thermodynamic stability and morphologies of different nanocrystals. For the lowest energy AFM configuration of each surface, we next compute the adsorption energies of anticipated hydrogen structures with increasing surface coverage and compare to bulk absorption energies.