New template for metal decoration and hydrogen adsorption on graphene-like C3N4

From density functional theory calculations we identify a graphene-like C3N4 (g-C3N4) as an excellent template for stable and well dispersed decoration of alkali (Li) and 3d transition metal (TM) atoms. The porous sites of g-C3N4 accommodate excessive N lone-pair electrons and promote hybridization between the orbitals of N and the metal atoms. The most stable TM decorations (Ti and Sc) on g-C3N4 exhibit high capacities of hydrogen adsorption with binding energies suitable for mobile applications. These metal decorated g-C3N4 may also prove useful in catalytic and sensing applications for their unique nanoscale structural features unavailable in conventional nano-clusters.