Projects per year
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.
- 3 Finished
Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequillibrium molecular dynamics simulation
Sun, C., Bernhardt, D., Evans, D. & Williams, S.
1/01/14 → 31/12/16
Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Producion Based on Red Titanium Dioxide
1/01/14 → 31/12/17
Sun, C., Liu, G. & Yang, H. G.
1/01/13 → 31/12/17