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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
- Journal of materials chemistry A 2019 v.7 no.9 pp. 4771-4776
- ammonia, boron, catalysts, catalytic activity, density functional theory, nitrogen, nitrogen fixation, ruthenium
- The prevalent catalysts for natural and artificial N₂ fixation are transition-metal (TM) atoms. By using density functional theory computations, several TM atoms embedded on boron sheets as N₂ 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.