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

doi:10.1039/c8ta08219g

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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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 language	English
Pages (from-to)	4771-4776
Number of pages	6
Journal	Journal of Materials Chemistry A
Volume	7
Issue number	9
DOIs	https://doi.org/10.1039/c8ta08219g
Publication status	Published - 1 Jan 2019

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10.1039/c8ta08219g

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title = "Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets: A DFT study",

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. ",

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

T2 - A DFT study

AU - Liu, Chuangwei

AU - Li, Qinye

AU - Zhang, Jie

AU - Jin, Yonggang

AU - MacFarlane, Douglas R.

AU - Sun, Chenghua

PY - 2019/1/1

Y1 - 2019/1/1

N2 - 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.

AB - 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.

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