Pt2 Dimer Anchored Vertically in Defective BN Monolayer as an Efficient Catalyst for N2 Reduction: A DFT Study

The electrochemical nitrogen reduction reaction (NRR) using clean energy is considered a promising alternative to the conventional Haber–Bosch process; however, developing highly active electrocatalyst still great challenge. In this study, ten metal dimers anchored in defective boron nitride (BN) monolayer as double-atom catalysts (DACs) with reverse sandwich structures were screened for their stability and catalytic activity towards NRR by density functional theory (DFT) calculations. Among them, three DACs (Rh2⊥vb-BN, Pt2⊥vb-BN Rh2⊥vn-BN) confirmed be stable have high promise electrocatalysts, particularly distinguishes itself due its very low limiting potential (−0.06 V). addition, electrocatalytic performance of all prevailed over that single-atom catalyst counterparts. We believe unique conformation structure has impressive development DACs, we hope our study provides new design strategy beyond.