Revisiting Hydrogen Storage in Bulk BC₃

Using density functional theory, we investigated the hydrogen storage properties of bulk BC 3 . The minimum energy pathway to move H 2 molecules from the gas phase into the lattice through the edges of the layered, crystalline material was determined. In contrast to the large energy barriers for H 2 diffusion into crystalline graphite, we found H 2 migration into bulk BC 3 is both thermodynamically and kinetically feasible. Within the BC 3 lattice, H 2 will undergo dissociative chemisorption to form C−H bonds, which provides a chemical driving force for H 2 intercalation. The calculated H 2 chemisorption energies in bulk BC 3 based on the generalized gradient approximation suggest that the adsorption strength is modest, making the material a promising candidate for reversible hydrogen storage under near-ambient conditions.