DFT study demonstrates low reaction energy barriers for ammonia production from dinitrogen on boron-supported Ru atoms, implying efficient catalysis.
By first-principles computations, nitrogen becomes activated via distal pathway on the single Ru-atom-embedded two boron monolayers, exhibiting relatively low reaction energy barriers of 0.42 and 0.44 eV, respectively.
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Liu et al. (2019) studied this question.
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