Abstract
The electrochemical nitrogen reduction reaction (NRR) using clean energy is considered a promising alternative to the conventional Haber–Bosch process; however, developing a highly active electrocatalyst is still a great challenge. In this study, ten metal dimers anchored in a 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 and Rh2⊥vn-BN) were confirmed to be stable and have high promise as NRR electrocatalysts, and Pt2⊥vb-BN particularly distinguishes itself due to its very low limiting potential (−0.06 V). In addition, the electrocatalytic performance of all three DACs prevailed over that of their single-atom catalyst counterparts. We believe that the unique conformation of the reverse sandwich structure has impressive potential for the development of DACs, and we hope that our study provides a new design strategy for DACs for NRR and beyond.
Funder
National Natural Science Foundation of China
the "Grassland Talents" project of the Inner Mongolia autonomous region
Subject
Physical and Theoretical Chemistry,Catalysis,General Environmental Science
Cited by
5 articles.
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