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Nitrogen reduction reaction (NRR) which converts nitrogen (N2) to ammonia(NH3) normally requires harsh conditions to break the bound nitrogen bond.Herein, via first-principles calculation we reveal that a superior NRRcatalytic activity could be obtained through anchoring atomic catalyst above aphosphorene-like puckering surface of germanium selenide (GeSe). Throughexamining the single- and double- atoms (B, Fe, W, Mo and Ru) decorated onGeSe, we find that its rippled structure allows an intimate contact between thedeposited species and the GeSe which significantly promotes the stateshybridization. Amongst the various atomic catalyst, we predict that the Rudimer decorated GeSe monolayer (Ru2@GeSe) has superior catalytic activity forthe N2 fixation and reduction. Through examining the three NRR pathways(distal, alternating and enzymatic), the distal and enzymatic pathway is boththe thermodynamically favorable with the maximum Gibbs free energy change({\Delta}GMAX) of 0.25 and 0.26 eV, respectively. Such a superior activitycould be attributed to the filtered states of GeSe by Ru dimer which leads tothe effective activation of the adsorbed N2 bond. As an efficient near-infraredabsorber of GeSe, the Ru mediated hybridization of GeSe-Ru-N2 complex enablesan in-gap state which further broadens the absorbing window, rendering for abroadband solar absorption and possible photocatalysis.

Activation of Phosphorene-like Two-dimensional GeSe for Efficient Electrocatalytic Nitrogen Reduction via States Filtering of Ru