Single vs double atom catalyst for N 2 activation in nitrogen reduction reaction: A DFT perspective

Qian, Yumin; Liu, Yuanyue; Zhao, Yu; Zhang, Xiaohong; Yu, Guihua

doi:10.1002/eom2.12014

Title: Single vs double atom catalyst for N ₂ activation in nitrogen reduction reaction: A DFT perspective

Authors:

Qian, Yumin ^[1]; Liu, Yuanyue ^[2]; Zhao, Yu ^[3]; Zhang, Xiaohong ^[3];

^[2]

Institute of Functional Nano &, Soft Materials (FUNSOM) Jiangsu Key Laboratory for Carbon‐Based Functional Materials &, Devices, Soochow University Suzhou Jiangsu China, Materials Science and Engineering Program and Department of Mechanical Engineering The University of Texas at Austin Austin Texas
Materials Science and Engineering Program and Department of Mechanical Engineering The University of Texas at Austin Austin Texas
Institute of Functional Nano &, Soft Materials (FUNSOM) Jiangsu Key Laboratory for Carbon‐Based Functional Materials &, Devices, Soochow University Suzhou Jiangsu China

Publication Date:: 2020-01-19

Sponsoring Org.:: USDOE

OSTI Identifier:: 1592491

Alternate Identifier(s):: OSTI ID: 1592492

Grant/Contract Number:: DE‐SC0019019

Resource Type:: Published Article

Journal Name:: EcoMat

Additional Journal Information:: Journal Name: EcoMat Journal Volume: 2 Journal Issue: 1; Journal ID: ISSN 2567-3173

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: Country unknown/Code not available

Language:: English

Citation Formats


                    Qian, Yumin, Liu, Yuanyue, Zhao, Yu, Zhang, Xiaohong, and Yu, Guihua. Single vs double atom catalyst for N 2 activation in nitrogen reduction reaction: A DFT perspective.  Country unknown/Code not available: N. p., 2020. 
Web.  doi:10.1002/eom2.12014.

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                    Qian, Yumin, Liu, Yuanyue, Zhao, Yu, Zhang, Xiaohong, & Yu, Guihua. Single vs double atom catalyst for N 2 activation in nitrogen reduction reaction: A DFT perspective.  Country unknown/Code not available.  https://doi.org/10.1002/eom2.12014

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                    Qian, Yumin, Liu, Yuanyue, Zhao, Yu, Zhang, Xiaohong, and Yu, Guihua. Sun .  
"Single vs double atom catalyst for N 2 activation in nitrogen reduction reaction: A DFT perspective".  Country unknown/Code not available.  https://doi.org/10.1002/eom2.12014.

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@article{osti_1592491,

  title        = {Single vs double atom catalyst for N 2 activation in nitrogen reduction reaction: A DFT perspective},

  author       = {Qian, Yumin and Liu, Yuanyue and Zhao, Yu and Zhang, Xiaohong and Yu, Guihua},

  abstractNote = {},

  doi          = {10.1002/eom2.12014},

  journal      = {EcoMat},

  number       = 1,

  volume       = 2,

  place        = {Country unknown/Code not available},

  year         = {2020},

  month        = {1}

}

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Title: Single vs double atom catalyst for N 2 activation in nitrogen reduction reaction: A DFT perspective

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Active-Site-Accessible, Porphyrinic Metal−Organic Framework Materials journal, April 2011

Porphyrins as Catalysts in Scalable Organic Reactions journal, March 2016

Projector augmented-wave method journal, December 1994

Catalytic Dinitrogen Fixation to Form Ammonia at Ambient Reaction Conditions Using Transition Metal-Dinitrogen Complexes journal, May 2016

Fabrication, characterization, and stability of supported single-atom catalysts journal, January 2017

Nitrogen Reduction to Ammonia on Atomic‐Scale Active Sites under Mild Conditions journal, February 2019

Catalysis by Supported Single Metal Atoms journal, November 2016

Ab-initio simulations of materials using VASP: Density-functional theory and beyond journal, October 2008

Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces journal, February 2014

Suppression of Hydrogen Evolution Reaction in Electrochemical N 2 Reduction Using Single-Atom Catalysts: A Computational Guideline journal, July 2018

A review of the existing and alternative methods for greener nitrogen fixation journal, April 2015

Non defect-stabilized thermally stable single-atom catalyst journal, January 2019

Transition metal anchored C 2 N monolayers as efficient bifunctional electrocatalysts for hydrogen and oxygen evolution reactions journal, January 2018

2D Covalent Organic Frameworks as Intrinsic Photocatalysts for Visible Light-Driven CO 2 Reduction journal, October 2018

Metal–Metal Bonds in Catalysis journal, December 2016

Molecular polypyridine-based metal complexes as catalysts for the reduction of CO 2 journal, January 2017

Porphyrin Boxes journal, October 2018

Recent progress in single-atom electrocatalysts: concept, synthesis, and applications in clean energy conversion journal, January 2018

Computational screening of a single transition metal atom supported on the C 2 N monolayer for electrochemical ammonia synthesis journal, January 2018

Theoretical understanding of the stability of single-atom catalysts journal, September 2018

Bipyridine: The Most Widely Used Ligand. A Review of Molecules Comprising at Least Two 2,2‘-Bipyridine Units journal, October 2000

Combinatorial Search for High-Activity Hydrogen Catalysts Based on Transition-Metal-Embedded Graphitic Carbons journal, September 2015

Heterogeneous single-atom catalysis journal, May 2018

Catalytic Nitrogen-to-Ammonia Conversion by Osmium and Ruthenium Complexes journal, November 2017

Atomic engineering of high-density isolated Co atoms on graphene with proximal-atom controlled reaction selectivity journal, August 2018

Single or Double: Which Is the Altar of Atomic Catalysts for Nitrogen Reduction Reaction? journal, October 2018

Ta 2 + -mediated ammonia synthesis from N 2 and H 2 at ambient temperature journal, October 2018

Double-atom catalysts: transition metal dimer-anchored C 2 N monolayers as N 2 fixation electrocatalysts journal, January 2018

Strategies for Stabilizing Atomically Dispersed Metal Catalysts journal, December 2017

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis journal, April 2013

Conversion of Dinitrogen to Ammonia by FeN 3 -Embedded Graphene journal, July 2016

Fabrication of Single-Atom Catalysts with Precise Structure and High Metal Loading journal, October 2018

Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study journal, August 2017

Atomically Thin MoS2 A New Direct-Gap Semiconductor journal, September 2010

A boron-interstitial doped C 2 N layer as a metal-free electrocatalyst for N 2 fixation: a computational study journal, January 2019

Feasibility of N 2 Binding and Reduction to Ammonia on Fe-Deposited MoS 2 2D Sheets: A DFT Study journal, May 2017

Single-atom catalysis of CO oxidation using Pt1/FeOx journal, July 2011

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Quantifying the density and utilization of active sites in non-precious metal oxygen electroreduction catalysts journal, October 2015

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Combining theory and experiment in electrocatalysis: Insights into materials design journal, January 2017

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An efficient and pH-universal ruthenium-based catalyst for the hydrogen evolution reaction journal, February 2017

Copper Dimer Supported on a C 2 N Layer as an Efficient Electrocatalyst for CO 2 Reduction Reaction: A Computational Study journal, July 2018

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Title: Single vs double atom catalyst for N ₂ activation in nitrogen reduction reaction: A DFT perspective

Generalized Gradient Approximation Made Simple
journal, October 1996

Active-Site-Accessible, Porphyrinic Metal−Organic Framework Materials
journal, April 2011

Porphyrins as Catalysts in Scalable Organic Reactions
journal, March 2016

Projector augmented-wave method
journal, December 1994

Catalytic Dinitrogen Fixation to Form Ammonia at Ambient Reaction Conditions Using Transition Metal-Dinitrogen Complexes
journal, May 2016

Fabrication, characterization, and stability of supported single-atom catalysts
journal, January 2017

Nitrogen Reduction to Ammonia on Atomic‐Scale Active Sites under Mild Conditions
journal, February 2019

Catalysis by Supported Single Metal Atoms
journal, November 2016

Ab-initio simulations of materials using VASP: Density-functional theory and beyond
journal, October 2008

Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces
journal, February 2014

Suppression of Hydrogen Evolution Reaction in Electrochemical N ₂ Reduction Using Single-Atom Catalysts: A Computational Guideline
journal, July 2018

A review of the existing and alternative methods for greener nitrogen fixation
journal, April 2015

Non defect-stabilized thermally stable single-atom catalyst
journal, January 2019

Transition metal anchored C ₂ N monolayers as efficient bifunctional electrocatalysts for hydrogen and oxygen evolution reactions
journal, January 2018

2D Covalent Organic Frameworks as Intrinsic Photocatalysts for Visible Light-Driven CO 2 Reduction
journal, October 2018

Metal–Metal Bonds in Catalysis
journal, December 2016

Molecular polypyridine-based metal complexes as catalysts for the reduction of CO ₂
journal, January 2017

Porphyrin Boxes
journal, October 2018

Recent progress in single-atom electrocatalysts: concept, synthesis, and applications in clean energy conversion
journal, January 2018

Computational screening of a single transition metal atom supported on the C 2 N monolayer for electrochemical ammonia synthesis
journal, January 2018

Theoretical understanding of the stability of single-atom catalysts
journal, September 2018

Bipyridine: The Most Widely Used Ligand. A Review of Molecules Comprising at Least Two 2,2‘-Bipyridine Units
journal, October 2000

Combinatorial Search for High-Activity Hydrogen Catalysts Based on Transition-Metal-Embedded Graphitic Carbons
journal, September 2015

Heterogeneous single-atom catalysis
journal, May 2018

Catalytic Nitrogen-to-Ammonia Conversion by Osmium and Ruthenium Complexes
journal, November 2017

Atomic engineering of high-density isolated Co atoms on graphene with proximal-atom controlled reaction selectivity
journal, August 2018

Single or Double: Which Is the Altar of Atomic Catalysts for Nitrogen Reduction Reaction?
journal, October 2018

Ta 2 + -mediated ammonia synthesis from N 2 and H 2 at ambient temperature
journal, October 2018

Double-atom catalysts: transition metal dimer-anchored C ₂ N monolayers as N ₂ fixation electrocatalysts
journal, January 2018

Strategies for Stabilizing Atomically Dispersed Metal Catalysts
journal, December 2017

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis
journal, April 2013

Conversion of Dinitrogen to Ammonia by FeN ₃ -Embedded Graphene
journal, July 2016

Fabrication of Single-Atom Catalysts with Precise Structure and High Metal Loading
journal, October 2018

Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study
journal, August 2017

Atomically Thin ${MoS}_{2}$ A New Direct-Gap Semiconductor
journal, September 2010

A boron-interstitial doped C ₂ N layer as a metal-free electrocatalyst for N ₂ fixation: a computational study
journal, January 2019

Feasibility of N 2 Binding and Reduction to Ammonia on Fe-Deposited MoS 2 2D Sheets: A DFT Study
journal, May 2017

Single-atom catalysis of CO oxidation using Pt1/FeOx
journal, July 2011

Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design
journal, January 2015

Quantifying the density and utilization of active sites in non-precious metal oxygen electroreduction catalysts
journal, October 2015

Stabilization of Hexaaminobenzene in a 2D Conductive Metal–Organic Framework for High Power Sodium Storage
journal, July 2018

Combining theory and experiment in electrocatalysis: Insights into materials design
journal, January 2017

General synthesis and definitive structural identification of MN4C4 single-atom catalysts with tunable electrocatalytic activities
journal, January 2018

An efficient and pH-universal ruthenium-based catalyst for the hydrogen evolution reaction
journal, February 2017

Copper Dimer Supported on a C 2 N Layer as an Efficient Electrocatalyst for CO 2 Reduction Reaction: A Computational Study
journal, July 2018

Nitrogenated holey two-dimensional structures
journal, March 2015

Atomic (single, double, and triple atoms) catalysis: frontiers, opportunities, and challenges
journal, January 2019

Design of Efficient Catalysts with Double Transition Metal Atoms on C ₂ N Layer
journal, April 2016