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 |
Cite this
}
Theoretical Evaluation of Possible 2D Boron Monolayer in N 2 Electrochemical Conversion into Ammonia. / Liu, Chuangwei; Li, Qinye; Zhang, Jie; Jin, Yonggang; Macfarlane, Douglas R.; Sun, Chenghua.
In: Journal of Physical Chemistry C, Vol. 122, No. 44, 08.11.2018, p. 25268-25273.Research output: Contribution to journal › Article › Research › peer-review
TY - JOUR
T1 - Theoretical Evaluation of Possible 2D Boron Monolayer in N 2 Electrochemical Conversion into Ammonia
AU - Liu, Chuangwei
AU - Li, Qinye
AU - Zhang, Jie
AU - Jin, Yonggang
AU - Macfarlane, Douglas R.
AU - Sun, Chenghua
PY - 2018/11/8
Y1 - 2018/11/8
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85056531199&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.8b10021
DO - 10.1021/acs.jpcc.8b10021
M3 - Article
VL - 122
SP - 25268
EP - 25273
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 44
ER -