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Title: Atomically Dispersed Single Ni Site Catalysts for Nitrogen Reduction toward Electrochemical Ammonia Synthesis Using N 2 and H 2 O

Authors:
 [1];  [1];  [2];  [3];  [4];  [5];  [5];  [3];  [3];  [2]; ORCiD logo [1]
  1. Department of Chemical and Biological EngineeringUniversity at BuffaloThe State University of New York Buffalo NY 14260 USA
  2. Department of Mechanical Engineering and Materials ScienceUniversity of Pittsburgh Pittsburgh PA 15261 USA
  3. School of Chemical, Biological, and Environmental EngineeringOregon State University Corvallis OR 97331 USA
  4. Department of Chemical EngineeringUniversity of South Carolina Columbia SC 29208 USA
  5. Materials Science and Technology DivisionOak Ridge National Laboratory Oak Ridge TN 37831 USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1597537
Grant/Contract Number:  
DE‐AC02‐06CH11357
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Small Methods
Additional Journal Information:
Journal Name: Small Methods; Journal ID: ISSN 2366-9608
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Mukherjee, Shreya, Yang, Xiaoxuan, Shan, Weitao, Samarakoon, Widitha, Karakalos, Stavros, Cullen, David A., More, Karren, Wang, Maoyu, Feng, Zhenxing, Wang, Guofeng, and Wu, Gang. Atomically Dispersed Single Ni Site Catalysts for Nitrogen Reduction toward Electrochemical Ammonia Synthesis Using N 2 and H 2 O. United States: N. p., 2020. Web. doi:10.1002/smtd.201900821.
Mukherjee, Shreya, Yang, Xiaoxuan, Shan, Weitao, Samarakoon, Widitha, Karakalos, Stavros, Cullen, David A., More, Karren, Wang, Maoyu, Feng, Zhenxing, Wang, Guofeng, & Wu, Gang. Atomically Dispersed Single Ni Site Catalysts for Nitrogen Reduction toward Electrochemical Ammonia Synthesis Using N 2 and H 2 O. United States. doi:10.1002/smtd.201900821.
Mukherjee, Shreya, Yang, Xiaoxuan, Shan, Weitao, Samarakoon, Widitha, Karakalos, Stavros, Cullen, David A., More, Karren, Wang, Maoyu, Feng, Zhenxing, Wang, Guofeng, and Wu, Gang. Wed . "Atomically Dispersed Single Ni Site Catalysts for Nitrogen Reduction toward Electrochemical Ammonia Synthesis Using N 2 and H 2 O". United States. doi:10.1002/smtd.201900821.
@article{osti_1597537,
title = {Atomically Dispersed Single Ni Site Catalysts for Nitrogen Reduction toward Electrochemical Ammonia Synthesis Using N 2 and H 2 O},
author = {Mukherjee, Shreya and Yang, Xiaoxuan and Shan, Weitao and Samarakoon, Widitha and Karakalos, Stavros and Cullen, David A. and More, Karren and Wang, Maoyu and Feng, Zhenxing and Wang, Guofeng and Wu, Gang},
abstractNote = {},
doi = {10.1002/smtd.201900821},
journal = {Small Methods},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {2}
}

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Works referenced in this record:

Nano-grain dependent 3D hierarchical VS 2 microrods with enhanced intercalation kinetic for sodium storage properties
journal, September 2018


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Ionic Exchange of Metal–Organic Frameworks to Access Single Nickel Sites for Efficient Electroreduction of CO 2
journal, June 2017

  • Zhao, Changming; Dai, Xinyao; Yao, Tao
  • Journal of the American Chemical Society, Vol. 139, Issue 24
  • DOI: 10.1021/jacs.7b02736

Nickel superoxide dismutase: structural and functional roles of Cys2 and Cys6
journal, March 2010

  • Ryan, Kelly C.; Johnson, Olivia E.; Cabelli, Diane E.
  • JBIC Journal of Biological Inorganic Chemistry, Vol. 15, Issue 5
  • DOI: 10.1007/s00775-010-0645-y

Unveiling Active Sites of CO 2 Reduction on Nitrogen-Coordinated and Atomically Dispersed Iron and Cobalt Catalysts
journal, March 2018


Thermally Driven Structure and Performance Evolution of Atomically Dispersed FeN 4 Sites for Oxygen Reduction
journal, November 2019

  • Li, Jiazhan; Zhang, Hanguang; Samarakoon, Widitha
  • Angewandte Chemie International Edition, Vol. 58, Issue 52
  • DOI: 10.1002/anie.201909312

Facile Ammonia Synthesis from Electrocatalytic N 2 Reduction under Ambient Conditions on N-Doped Porous Carbon
journal, January 2018


Single‐Site Gold Catalysts on Hierarchical N‐Doped Porous Noble Carbon for Enhanced Electrochemical Reduction of Nitrogen
journal, August 2018


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


Atomically Dispersed Metal Catalysts for Oxygen Reduction
journal, June 2019


Ambient Electrosynthesis of Ammonia: Electrode Porosity and Composition Engineering
journal, July 2018

  • Wang, Hong; Wang, Lu; Wang, Qiang
  • Angewandte Chemie International Edition, Vol. 57, Issue 38
  • DOI: 10.1002/anie.201805514

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis
journal, March 2018


Achieving a Record-High Yield Rate of 120.9 μgNH3  mgcat.−1  h−1 for N 2 Electrochemical Reduction over Ru Single-Atom Catalysts
journal, August 2018


Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009


Challenges and prospects in the catalysis of electroreduction of nitrogen to ammonia
journal, March 2019


Photocatalysis and Photoelectrocatalysis Methods of Nitrogen Reduction for Sustainable Ammonia Synthesis
journal, October 2018

  • Ithisuphalap, Kemakorn; Zhang, Hanguang; Guo, Lin
  • Small Methods, Vol. 3, Issue 6
  • DOI: 10.1002/smtd.201800352

Nitrogen-doped porous carbon: highly efficient trifunctional electrocatalyst for oxygen reversible catalysis and nitrogen reduction reaction
journal, January 2018

  • Yang, Xiaoxuan; Li, Ke; Cheng, Dongming
  • Journal of Materials Chemistry A, Vol. 6, Issue 17
  • DOI: 10.1039/C8TA01078A

A physical catalyst for the electrolysis of nitrogen to ammonia
journal, April 2018


Atomically dispersed manganese catalysts for oxygen reduction in proton-exchange membrane fuel cells
journal, October 2018


Chemical Activity of the Nitrogenase FeMo Cofactor with a Central Nitrogen Ligand:  Density Functional Study
journal, March 2004

  • Hinnemann, Berit; Nørskov, Jens K.
  • Journal of the American Chemical Society, Vol. 126, Issue 12
  • DOI: 10.1021/ja037792s

Spectrophotometric Determination of Ammonia as Indophenol
journal, April 1961

  • Bolleter, W. T.; Bushman, C. J.; Tidwell, P. W.
  • Analytical Chemistry, Vol. 33, Issue 4
  • DOI: 10.1021/ac60172a034

Raman spectroscopy as a versatile tool for studying the properties of graphene
journal, April 2013


Synthesis–structure–performance correlation for polyaniline–Me–C non-precious metal cathode catalysts for oxygen reduction in fuel cells
journal, January 2011

  • Wu, Gang; Johnston, Christina M.; Mack, Nathan H.
  • Journal of Materials Chemistry, Vol. 21, Issue 30
  • DOI: 10.1039/c0jm03613g

Coordinatively unsaturated nickel–nitrogen sites towards selective and high-rate CO 2 electroreduction
journal, January 2018

  • Yan, Chengcheng; Li, Haobo; Ye, Yifan
  • Energy & Environmental Science, Vol. 11, Issue 5
  • DOI: 10.1039/C8EE00133B

The Electrolytic Conductances of Sodium Chlorate and of Lithium Chlorate in Water and in Water–Dioxane
journal, April 1966

  • Campbell, A. N.; Kartzmark, E. M.; Oliver, B. G.
  • Canadian Journal of Chemistry, Vol. 44, Issue 8
  • DOI: 10.1139/v66-135

Raman spectroscopy in graphene
journal, April 2009


The Conductance of Hydrochloric Acid in Aqueous Solutions from 5 to 65°
journal, October 1941

  • Owen, Benton Brooks; Sweeton, Frederick Humphrey
  • Journal of the American Chemical Society, Vol. 63, Issue 10
  • DOI: 10.1021/ja01855a091

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


High-performance fuel cell cathodes exclusively containing atomically dispersed iron active sites
journal, January 2019

  • Zhang, Hanguang; Chung, Hoon T.; Cullen, David A.
  • Energy & Environmental Science, Vol. 12, Issue 8
  • DOI: 10.1039/C9EE00877B

Graphene Defects Trap Atomic Ni Species for Hydrogen and Oxygen Evolution Reactions
journal, February 2018


Atomically Dispersed Molybdenum Catalysts for Efficient Ambient Nitrogen Fixation
journal, January 2019

  • Han, Lili; Liu, Xijun; Chen, Jinping
  • Angewandte Chemie International Edition, Vol. 58, Issue 8
  • DOI: 10.1002/anie.201811728

Catalytic reduction of dinitrogen to ammonia at well-defined single metal sites
journal, April 2005

  • Schrock, Richard R.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 363, Issue 1829
  • DOI: 10.1098/rsta.2004.1541

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Electrochemical synthesis of ammonia as a potential alternative to the Haber–Bosch process
journal, May 2019


Single Atomic Iron Catalysts for Oxygen Reduction in Acidic Media: Particle Size Control and Thermal Activation
journal, September 2017

  • Zhang, Hanguang; Hwang, Sooyeon; Wang, Maoyu
  • Journal of the American Chemical Society, Vol. 139, Issue 40
  • DOI: 10.1021/jacs.7b06514

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Atomic-scale cation dynamics in a monolayer VO X /α-Fe 2 O 3 catalyst
journal, January 2015


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Unravelling the electrochemical mechanisms for nitrogen fixation on single transition metal atoms embedded in defective graphitic carbon nitride
journal, January 2018

  • Chen, Xingzhu; Zhao, Xiujian; Kong, Zhouzhou
  • Journal of Materials Chemistry A, Vol. 6, Issue 44
  • DOI: 10.1039/C8TA06497K

A review of specific conductivities of potassium hydroxide solutions for various concentrations and temperatures
journal, March 2007


Ammonia determination based on indophenol formation with sodium salicylate
journal, January 1978


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Ammonia Detection Methods in Photocatalytic and Electrocatalytic Experiments: How to Improve the Reliability of NH 3 Production Rates?
journal, February 2019


Highly active atomically dispersed CoN 4 fuel cell cathode catalysts derived from surfactant-assisted MOFs: carbon-shell confinement strategy
journal, January 2019

  • He, Yanghua; Hwang, Sooyeon; Cullen, David A.
  • Energy & Environmental Science, Vol. 12, Issue 1
  • DOI: 10.1039/C8EE02694G

Inhomogeneous Electron Gas
journal, November 1964


In Situ X-ray Absorption Spectroscopy Studies of Nanoscale Electrocatalysts
journal, June 2019


Nanostructured Nonprecious Metal Catalysts for Oxygen Reduction Reaction
journal, April 2013

  • Wu, Gang; Zelenay, Piotr
  • Accounts of Chemical Research, Vol. 46, Issue 8
  • DOI: 10.1021/ar400011z

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


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

  • Li, Xiao-Fei; Li, Qin-Kun; Cheng, Jin
  • Journal of the American Chemical Society, Vol. 138, Issue 28
  • DOI: 10.1021/jacs.6b04778

Fabrication of Superior Single‐Atom Catalysts toward Diverse Electrochemical Reactions
journal, February 2019

  • Zhang, Bin‐Wei; Wang, Yun‐Xiao; Chou, Shu‐Lei
  • Small Methods, Vol. 3, Issue 9
  • DOI: 10.1002/smtd.201800497

Atomically dispersed Ni(i) as the active site for electrochemical CO2 reduction
journal, February 2018


Nitrogen-Coordinated Single Cobalt Atom Catalysts for Oxygen Reduction in Proton Exchange Membrane Fuel Cells
journal, January 2018

  • Wang, Xiao Xia; Cullen, David A.; Pan, Yung-Tin
  • Advanced Materials, Vol. 30, Issue 11
  • DOI: 10.1002/adma.201706758

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

  • Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 46
  • DOI: 10.1021/jp047349j

Large-Scale and Highly Selective CO2 Electrocatalytic Reduction on Nickel Single-Atom Catalyst
journal, January 2019


Iron‐Free Cathode Catalysts for Proton‐Exchange‐Membrane Fuel Cells: Cobalt Catalysts and the Peroxide Mitigation Approach
journal, December 2018

  • Wang, Xiao Xia; Prabhakaran, Venkateshkumar; He, Yanghua
  • Advanced Materials, Vol. 31, Issue 31
  • DOI: 10.1002/adma.201805126