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 |
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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 |