Synergy effect of Cu-Ru dual atoms anchored to N-doped phosphorene for nitrogen reduction reaction

The Harber-Bosch method was considered as a milestone in the field of industrial production because this method can utilize N-2 to produce NH3. However, this process severely consumes energy resources and produces a mass of undesirable byproducts and pollution, which unsatisfied the international consensus of "carbon neutrality". Exploring an efficient electmcatalyst for achieving N-2 reduction is becoming extreme imperative for the novel catalytic design. Here, we constructed 17 kinds of Cu based transition metal dual atoms anchored to N-doped phosphorene electrocatalyst (Cu-TM/N-4-BP) as the potential candidates for the N-2 fixation based on the first-principles calculations. The Ru atom promotes the N-2 adsorption property of Cu atom, stretches N N triple bond, and thus activates N-2 molecules. The Cu-Ru dual atoms anchored to N-doped phosphorene (Cu-Ru/N-4-BP) shows excellent N-2 reduction property than hydrogen evolution reaction. The N-2 molecules can be efficiently reduced into NH3 on the Cu-Ru/N-4-BP with the ultra-lower overpotential of 0.30 V and NH3 desorption energy. This study provides a novel way at the atomic level to explore phosphorene based electrocatalyst with lower overpotential and long durability for N-2 reduction in the experiments.