Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets: a DFT study

By Chuangwei Liu, Qinye Li, Jie Zhang, Yonggang Jin, D. Macfarlane, Chenghua Sun. Journal of Materials Chemistry A, 2019

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By first-principles computations, nitrogen becomes activated via distal pathway on the single Ru-atom-embedded two boron monolayers, exhibiting relatively low reaction energy barriers of 0.42 and 0.44 eV, respectively.

Subfields: Catalysis, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/0527ad08c5500dbbf10976d8451ceb3d9c92a884