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- W4308507934 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." @default.
- W4308507934 created "2022-11-12" @default.
- W4308507934 creator A5012858758 @default.
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- W4308507934 date "2022-11-08" @default.
- W4308507934 modified "2023-10-16" @default.
- W4308507934 title "Pt2 Dimer Anchored Vertically in Defective BN Monolayer as an Efficient Catalyst for N2 Reduction: A DFT Study" @default.
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- W4308507934 doi "https://doi.org/10.3390/catal12111387" @default.
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