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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35 Citations (Scopus)

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 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
Volume122
Issue number44
DOIs
Publication statusPublished - 8 Nov 2018

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