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

Cu-Ru dual atoms anchored to N-doped phosphorene shows the synergy effect to achieve nitrogen reduction efficiently [Display omitted] • Cu-Ru dual atoms show the synergy effect and promote the eNRR property of Cu based catalyst. • Cu-Ru/N 4 -BP shows excellent eNRR property than HER property. • The lower NH 3 desorption energy makes catalytic sites be exposed again, benefiting for higher catalytic activity. • N 2 molecules can be reduced into NH 3 on the Cu-Ru/N 4 -BP with the ultra-lower overpotential of 0.30 V. The Harber-Bosch method was considered as a milestone in the field of industrial production because this method can utilize N 2 to produce NH 3. 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 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 NH 3 on the Cu-Ru/N 4 -BP with the ultra-lower overpotential of 0.30 V and NH 3 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. [ABSTRACT FROM AUTHOR]