Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 44, Pages 25268-25273Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b10021
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Funding
- Australian Research Council (ARC) [DP130100268, DP140100193, FT130100076]
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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 (alpha and beta(12)). 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 alpha-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.
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