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 N2 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 electrocatalyst for achieving N2 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/N4-BP) as the potential candidates for the N2 fixation based on the first-principles calculations. The Ru atom promotes the N2 adsorption property of Cu atom, stretches N≡N triple bond, and thus activates N2 molecules. The Cu-Ru dual atoms anchored to N-doped phosphorene (Cu-Ru/N4-BP) shows excellent N2 reduction property than hydrogen evolution reaction. The N2 molecules can be efficiently reduced into NH3 on the Cu-Ru/N4-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 N2 reduction in the experiments.