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 N2 bond breaking and the graphene part works as an electron transmitter and electron reservoir.
Y. Le, J. Gu and W. Q. Tian, Chem. Commun., 2014, 50, 13319 DOI: 10.1039/C4CC01950D
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