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

Research output: Contribution to journal › Article › Research › peer-review

273 Citations (Scopus)

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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VL - 7

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JO - Journal of Materials Chemistry A

JF - Journal of Materials Chemistry A

IS - 9

ER -

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

Abstract

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Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Producion Based on Red Titanium Dioxide

Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequillibrium molecular dynamics simulation

To identify and understand highly reactive surfaces for solar hydrogen production

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

Abstract

UN SDGs

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Projects

Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Producion Based on Red Titanium Dioxide

Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequillibrium molecular dynamics simulation

To identify and understand highly reactive surfaces for solar hydrogen production

Cite this