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- W2897978563 abstract "This work aims to explore inorganic boron as an electrochemical catalyst for nitrogen reduction reaction (NRR). The density functional theory approach has been employed to evaluate the free-energy profile for NRR on two stable boron monolayer types (α and β12). Our results revealed that the rate-determining step for nitrogen reduction to ammonia over two-dimensional boron structures is the first reduction step. Hexagonal triangular boron atoms in the α-sheet exhibit the best catalytic performance in all possible positions on the boron monolayer sheet surface, with a maximum energy input of 0.77 eV vs stand hydrogen electrode." @default.
- W2897978563 created "2018-10-26" @default.
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- W2897978563 date "2018-10-22" @default.
- W2897978563 modified "2023-10-14" @default.
- W2897978563 title "Theoretical Evaluation of Possible 2D Boron Monolayer in N<sub>2</sub> Electrochemical Conversion into Ammonia" @default.
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- W2897978563 doi "https://doi.org/10.1021/acs.jpcc.8b10021" @default.
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