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

Research output: Contribution to journalArticleResearchpeer-review

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 languageEnglish
Pages (from-to)4771-4776
Number of pages6
JournalJournal of Materials Chemistry A
Volume7
Issue number9
DOIs
Publication statusPublished - 1 Jan 2019

Cite this

Liu, Chuangwei ; Li, Qinye ; Zhang, Jie ; Jin, Yonggang ; MacFarlane, Douglas R. ; Sun, Chenghua. / Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets : A DFT study. In: Journal of Materials Chemistry A. 2019 ; Vol. 7, No. 9. pp. 4771-4776.
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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.

In: Journal of Materials Chemistry A, Vol. 7, No. 9, 01.01.2019, p. 4771-4776.

Research output: Contribution to journalArticleResearchpeer-review

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T1 - Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets

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AU - Sun, Chenghua

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