期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 7, 期 9, 页码 4771-4776出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8ta08219g
关键词
-
资金
- Australian Research Council (ARC) [FT130100076, DP130100268, DP140100193]
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.
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