Theoretical Evaluation of Possible 2D Boron Monolayer in N 2 Electrochemical Conversion into Ammonia

Chuangwei Liu, Qinye Li, Jie Zhang, Yonggang Jin, Douglas R. Macfarlane, Chenghua Sun

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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 (α and β 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 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.

Original languageEnglish
Pages (from-to)25268-25273
Number of pages6
JournalJournal of Physical Chemistry C
Issue number44
Publication statusPublished - 8 Nov 2018

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