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 language | English |
---|---|
Pages (from-to) | 25268-25273 |
Number of pages | 6 |
Journal | Journal of Physical Chemistry C |
Volume | 122 |
Issue number | 44 |
DOIs | |
Publication status | Published - 8 Nov 2018 |