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

Chuangwei Liu, Qinye Li, Jie Zhang, Yonggang Jin, Douglas R. MacFarlane, Chenghua Sun

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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 languageEnglish
Pages (from-to)4771-4776
Number of pages6
JournalJournal of Materials Chemistry A
Issue number9
Publication statusPublished - 1 Jan 2019

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