Nitrogen-fixation catalyst based on graphene: every part counts

摘要

The catalytic profile and function of each component of a molybdenum-graphene based catalyst (Mo/N-doped graphene) for nitrogen fixation, which combines the merits of these two components, is evaluated computationally. The Mo/N part acts as an active centre for N_2 bond breaking and the graphene part works as an electron transmitter and electron reservoir.