Projects per year
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 |
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Projects
- 3 Finished
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Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequillibrium molecular dynamics simulation
Sun, C., Bernhardt, D., Evans, D. & Williams, S.
Australian Research Council (ARC)
1/01/14 → 31/12/16
Project: Research
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Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Producion Based on Red Titanium Dioxide
Sun, C.
Australian Research Council (ARC)
1/01/14 → 31/12/17
Project: Research
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To identify and understand highly reactive surfaces for solar hydrogen production
Sun, C., Liu, G. & Yang, H. G.
Australian Research Council (ARC)
1/01/13 → 31/12/17
Project: Research