Abstract
The prevalent catalysts for natural and artificial N 2 fixation are transition-metal (TM) atoms. By using density functional theory computations, several TM atoms embedded on boron sheets as N 2 fixation electrocatalysts were investigated in this work. Our results revealed that single ruthenium (Ru) atom-doped boron sheets exhibited outstanding catalytic activity for ammonia synthesis at ambient conditions through the distal pathway with small activation barrier of 0.42 eV; this was less than half of that of the reported flat Ru (0001) catalysts (1.08 eV). These results highlight the value of boron as a substrate for the design of single-atom catalysts due to its unique electron-deficient features.
| Original language | English |
|---|---|
| Pages (from-to) | 4771-4776 |
| Number of pages | 6 |
| Journal | Journal of Materials Chemistry A |
| Volume | 7 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - 1 Jan 2019 |
Cite this
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Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets : A DFT study. / Liu, Chuangwei; Li, Qinye; Zhang, Jie; Jin, Yonggang; MacFarlane, Douglas R.; Sun, Chenghua.
In: Journal of Materials Chemistry A, Vol. 7, No. 9, 01.01.2019, p. 4771-4776.Research output: Contribution to journal › Article › Research › peer-review
TY - JOUR
T1 - Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets
T2 - A DFT study
AU - Liu, Chuangwei
AU - Li, Qinye
AU - Zhang, Jie
AU - Jin, Yonggang
AU - MacFarlane, Douglas R.
AU - Sun, Chenghua
PY - 2019/1/1
Y1 - 2019/1/1
N2 - The prevalent catalysts for natural and artificial N 2 fixation are transition-metal (TM) atoms. By using density functional theory computations, several TM atoms embedded on boron sheets as N 2 fixation electrocatalysts were investigated in this work. Our results revealed that single ruthenium (Ru) atom-doped boron sheets exhibited outstanding catalytic activity for ammonia synthesis at ambient conditions through the distal pathway with small activation barrier of 0.42 eV; this was less than half of that of the reported flat Ru (0001) catalysts (1.08 eV). These results highlight the value of boron as a substrate for the design of single-atom catalysts due to its unique electron-deficient features.
AB - The prevalent catalysts for natural and artificial N 2 fixation are transition-metal (TM) atoms. By using density functional theory computations, several TM atoms embedded on boron sheets as N 2 fixation electrocatalysts were investigated in this work. Our results revealed that single ruthenium (Ru) atom-doped boron sheets exhibited outstanding catalytic activity for ammonia synthesis at ambient conditions through the distal pathway with small activation barrier of 0.42 eV; this was less than half of that of the reported flat Ru (0001) catalysts (1.08 eV). These results highlight the value of boron as a substrate for the design of single-atom catalysts due to its unique electron-deficient features.
UR - http://www.scopus.com/inward/record.url?scp=85062302785&partnerID=8YFLogxK
U2 - 10.1039/c8ta08219g
DO - 10.1039/c8ta08219g
M3 - Article
VL - 7
SP - 4771
EP - 4776
JO - Journal of Materials Chemistry A
JF - Journal of Materials Chemistry A
SN - 2050-7488
IS - 9
ER -