Abstract
Electrochemical N2 reduction reaction (NRR) has received much attention in recent times. Aiming for, discovering potential electrocatalysts with superior activity, stability and selectivity, a series of 3 d transition metal dimers were studied by density functional theory (DFT) calculations. The investigation reveals that most of the metal dimers have admirable stability, and partial density of states (PDOS) confirms that the unoccupied and occupied d orbitals of metal atoms are the key for effective activation of N2. Especially, two metal dimers bonded to nitrogen-doped graphene, FeFe and CoCo, can selectively adsorb and activate N2 for efficient conversion. Their limiting potentials are −0.44 and −0.45 V, which are superior than to most of the catalysts and they can well suppress the hydrogen evolution reaction (HER). Moreover, the desorption free energy of NH3 is 0.54 and 0.57 eV respectively for FeFe and CoCo, guarantees the good durability of the catalysts.
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