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

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 EngineeringThe University of Texas at Austin Austin Texas
Materials Science and Engineering Program and Department of Mechanical EngineeringThe 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.

Copy to clipboard


                    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.  doi:10.1002/eom2.12014.

Copy to clipboard


                    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.  doi:10.1002/eom2.12014.

Copy to clipboard


                    
@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}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Publisher's Version of Record
DOI: 10.1002/eom2.12014

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

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

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

Farha, Omar K.; Shultz, Abraham M.; Sarjeant, Amy A.
Journal of the American Chemical Society, Vol. 133, Issue 15
DOI: 10.1021/ja111042f

Porphyrins as Catalysts in Scalable Organic Reactions
journal, March 2016

Barona-Castaño, Juan; Carmona-Vargas, Christian; Brocksom, Timothy
Molecules, Vol. 21, Issue 3
DOI: 10.3390/molecules21030310

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

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

Tanabe, Yoshiaki; Nishibayashi, Yoshiaki
The Chemical Record, Vol. 16, Issue 3
DOI: 10.1002/tcr.201600025

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

Chen, Yaxin; Huang, Zhiwei; Ma, Zhen
Catalysis Science & Technology, Vol. 7, Issue 19
DOI: 10.1039/C7CY00723J

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

Yan, Xiao; Liu, Daolan; Cao, Huanhuan
Small Methods, Vol. 3, Issue 9
DOI: 10.1002/smtd.201800501

Catalysis by Supported Single Metal Atoms
journal, November 2016

Liu, Jingyue
ACS Catalysis, Vol. 7, Issue 1
DOI: 10.1021/acscatal.6b01534

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

Hafner, Jürgen
Journal of Computational Chemistry, Vol. 29, Issue 13
DOI: 10.1002/jcc.21057

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

Chen, C.; Kang, Y.; Huo, Z.
Science, Vol. 343, Issue 6177
DOI: 10.1126/science.1249061

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

Choi, Changhyeok; Back, Seoin; Kim, Na-Young
ACS Catalysis, Vol. 8, Issue 8
DOI: 10.1021/acscatal.8b00905

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

Cherkasov, N.; Ibhadon, A. O.; Fitzpatrick, P.
Chemical Engineering and Processing: Process Intensification, Vol. 90
DOI: 10.1016/j.cep.2015.02.004

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

Lang, Rui; Xi, Wei; Liu, Jin-Cheng
Nature Communications, Vol. 10, Issue 1
DOI: 10.1038/s41467-018-08136-3

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

Zhang, Xu; Chen, An; Zhang, Zihe
Journal of Materials Chemistry A, Vol. 6, Issue 24
DOI: 10.1039/C8TA03302A

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

Yang, Sizhuo; Hu, Wenhui; Zhang, Xin
Journal of the American Chemical Society, Vol. 140, Issue 44
DOI: 10.1021/jacs.8b09705

Metal–Metal Bonds in Catalysis
journal, December 2016

Powers, Ian G.; Uyeda, Christopher
ACS Catalysis, Vol. 7, Issue 2
DOI: 10.1021/acscatal.6b02692

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

Elgrishi, Noémie; Chambers, Matthew B.; Wang, Xia
Chemical Society Reviews, Vol. 46, Issue 3
DOI: 10.1039/C5CS00391A

Porphyrin Boxes
journal, October 2018

Mukhopadhyay, Rahul Dev; Kim, Younghoon; Koo, Jaehyoung
Accounts of Chemical Research, Vol. 51, Issue 11
DOI: 10.1021/acs.accounts.8b00302

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

Su, Jianwei; Ge, Ruixiang; Dong, Yan
Journal of Materials Chemistry A, Vol. 6, Issue 29
DOI: 10.1039/C8TA04064H

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

Wang, Zhongxu; Yu, Zhigang; Zhao, Jingxiang
Physical Chemistry Chemical Physics, Vol. 20, Issue 18
DOI: 10.1039/C8CP01215F

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

Liu, Jin-Cheng; Tang, Yan; Wang, Yang-Gang
National Science Review, Vol. 5, Issue 5
DOI: 10.1093/nsr/nwy094

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

Kaes, Christian; Katz, Alexander; Hosseini, Mir Wais
Chemical Reviews, Vol. 100, Issue 10
DOI: 10.1021/cr990376z

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

Choi, Woon Ih; Wood, Brandon C.; Schwegler, Eric
Advanced Energy Materials, Vol. 5, Issue 23
DOI: 10.1002/aenm.201501423

Heterogeneous single-atom catalysis
journal, May 2018

Wang, Aiqin; Li, Jun; Zhang, Tao
Nature Reviews Chemistry, Vol. 2, Issue 6
DOI: 10.1038/s41570-018-0010-1

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

Fajardo, Javier; Peters, Jonas C.
Journal of the American Chemical Society, Vol. 139, Issue 45
DOI: 10.1021/jacs.7b10204

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

Yan, Huan; Zhao, Xiaoxu; Guo, Na
Nature Communications, Vol. 9, Issue 1
DOI: 10.1038/s41467-018-05754-9

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

Chen, Zhi Wen; Yan, Jun‐Min; Jiang, Qing
Small Methods, Vol. 3, Issue 6
DOI: 10.1002/smtd.201800291

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

Geng, Caiyun; Li, Jilai; Weiske, Thomas
Proceedings of the National Academy of Sciences, Vol. 115, Issue 46
DOI: 10.1073/pnas.1814610115

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

Zhang, Xu; Chen, An; Zhang, Zihe
Journal of Materials Chemistry A, Vol. 6, Issue 38
DOI: 10.1039/C8TA07683A

Strategies for Stabilizing Atomically Dispersed Metal Catalysts
journal, December 2017

Qin, Ruixuan; Liu, Pengxin; Fu, Gang
Small Methods, Vol. 2, Issue 1
DOI: 10.1002/smtd.201700286

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

Yang, Xiao-Feng; Wang, Aiqin; Qiao, Botao
Accounts of Chemical Research, Vol. 46, Issue 8
DOI: 10.1021/ar300361m

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

Wang, Jing; Li, Zhijun; Wu, Yuen
Advanced Materials, Vol. 30, Issue 48
DOI: 10.1002/adma.201801649

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

Zhao, Jingxiang; Chen, Zhongfang
Journal of the American Chemical Society, Vol. 139, Issue 36
DOI: 10.1021/jacs.7b05213

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

Mak, Kin Fai; Lee, Changgu; Hone, James
Physical Review Letters, Vol. 105, Issue 13, Article No.136805
DOI: 10.1103/PhysRevLett.105.136805

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

Ji, Shuang; Wang, Zhongxu; Zhao, Jingxiang
Journal of Materials Chemistry A, Vol. 7, Issue 5
DOI: 10.1039/C8TA10497B

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

Azofra, Luis Miguel; Sun, Chenghua; Cavallo, Luigi
Chemistry - A European Journal, Vol. 23, Issue 34
DOI: 10.1002/chem.201701113

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

Qiao, Botao; Wang, Aiqin; Yang, Xiaofeng
Nature Chemistry, Vol. 3, Issue 8
DOI: 10.1038/nchem.1095

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

Abghoui, Younes; Garden, Anna L.; Hlynsson, Valtýr Freyr
Physical Chemistry Chemical Physics, Vol. 17, Issue 7
DOI: 10.1039/C4CP04838E

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

Sahraie, Nastaran Ranjbar; Kramm, Ulrike I.; Steinberg, Julian
Nature Communications, Vol. 6, Issue 1
DOI: 10.1038/ncomms9618

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

Park, Jihye; Lee, Minah; Feng, Dawei
Journal of the American Chemical Society, Vol. 140, Issue 32
DOI: 10.1021/jacs.8b06020

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

Seh, Zhi Wei; Kibsgaard, Jakob; Dickens, Colin F.
Science, Vol. 355, Issue 6321
DOI: 10.1126/science.aad4998

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

Fei, Huilong; Dong, Juncai; Feng, Yexin
Nature Catalysis, Vol. 1, Issue 1
DOI: 10.1038/s41929-017-0008-y

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

Mahmood, Javeed; Li, Feng; Jung, Sun-Min
Nature Nanotechnology, Vol. 12, Issue 5
DOI: 10.1038/nnano.2016.304

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

Zhao, Jia; Zhao, Jingxiang; Li, Fengyu
The Journal of Physical Chemistry C, Vol. 122, Issue 34
DOI: 10.1021/acs.jpcc.8b06494

Nitrogenated holey two-dimensional structures
journal, March 2015

Mahmood, Javeed; Lee, Eun Kwang; Jung, Minbok
Nature Communications, Vol. 6, Issue 1
DOI: 10.1038/ncomms7486

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

Chen, Z. W.; Chen, L. X.; Yang, C. C.
Journal of Materials Chemistry A, Vol. 7, Issue 8
DOI: 10.1039/C8TA11416A

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

Li, Xiyu; Zhong, Wenhui; Cui, Peng
The Journal of Physical Chemistry Letters, Vol. 7, Issue 9
DOI: 10.1021/acs.jpclett.6b00096

Similar Records in DOE PAGES and OSTI.GOV collections:

Atomically Dispersed Single Ni Site Catalysts for Nitrogen Reduction toward Electrochemical Ammonia Synthesis Using N₂ and H₂O

Journal Article Mukherjee, Shreya ; Yang, Xiaoxuan ; Shan, Weitao ; ... - Small Methods

Ammonia (NH₃) electrosynthesis gains significant attention as NH₃ is essentially important for fertilizer production and fuel utilization. However, electrochemical nitrogen reduction reaction (NRR) remains a great challenge because of low activity and poor selectivity. Herein, a new class of atomically dispersed Ni site electrocatalyst is reported, which exhibits the optimal NH₃ yield of 115 µg cm^-2 h^-1 at –0.8 V versus reversible hydrogen electrode (RHE) under neutral conditions. High faradic efficiency of 21 ± 1.9% is achieved at -0.2 V versus RHE under alkaline conditions, although the ammonia yield is lower. The Ni sites are stabilized with nitrogen, which ismore »« less
Cited by 10
DOI: 10.1002/smtd.201900821

Full Text Available
Changes in Active Sites on Nitrogen‐Doped Carbon Catalysts Under Oxygen Reduction Reaction: A Combined Post‐Reaction Characterization and DFT Study

Journal Article Jain, Deeksha ; Zhang, Qiang ; Hightower, Jonathan ; ... - ChemCatChem
Cited by 1
DOI: 10.1002/cctc.201901883
Copper Single Atoms Anchored in Porous Nitrogen-Doped Carbon as Efficient pH-Universal Catalysts for the Nitrogen Reduction Reaction

Journal Article Zang, Wenjie ; Yang, Tong ; Zou, Haiyuan ; ... - ACS Catalysis

Artificial nitrogen fixation through the nitrogen reduction reaction (NRR) under ambient conditions is a potentially promising alternative to the traditional energy-intensive Haber–Bosch process. For this purpose, efficient catalysts are urgently required to activate and reduce nitrogen into ammonia. Herein, by the combination of experiments and first-principles calculations, we demonstrate that copper single atoms, attached in a porous nitrogen-doped carbon network, provide highly efficient NRR electrocatalysis, which compares favorably with those previously reported. Benefiting from the high density of exposed active sites and the high level of porosity, the Cu SAC exhibits high NH₃ yield rate and Faradaic efficiency (FE), specifically ~53.3 μgmore »« less
Cited by 25
DOI: 10.1021/acscatal.9b02944

Full Text Available
Nitrogen-coordinated single iron atom catalysts derived from metal organic frameworks for oxygen reduction reaction

Journal Article Xiao, Fei ; Xu, Gui-Liang ; Sun, Cheng-Jun ; ... - Nano Energy

Iron and nitrogen co-doped carbon (Fe-N-C) catalysts hold great promise to replace platinum group metal used for the oxygen reduction reaction (ORR) in low-temperature fuel cells. However, general synthesis routes require tedious acid washing and extensive heat treatment, usually resulting in uncontrollable morphologies and undesirable compounds. In this work, a zeolitic imidazolate framework (ZIF-8) was employed as a self-template for one-pot synthesis of a Fe-N-C catalyst consisting of uniformly dispersed Fe single atoms. Atomically dispersed Fe atoms were well distributed along the edges of the porous carbon matrix. Each of the Fe atoms was coordinated with four N atoms inmore »« less
Cited by 19
DOI: 10.1016/j.nanoen.2019.04.033

Full Text Available
Carbon nanotube-linked hollow carbon nanospheres doped with iron and nitrogen as single-atom catalysts for the oxygen reduction reaction in acidic solutions

Journal Article Li, Jin-Cheng ; Cheng, Min ; Li, Tao ; ... - Journal of Materials Chemistry. A

Non-noble metal electrocatalysts toward the oxygen reduction reaction (ORR) are highly required to substitute expensive Pt/C as the cathode of proton exchange membrane fuel cells. However, the relatively low ORR activity of Pt-free catalysts under acidic conditions is the major issue. Herein, we engineered a three-dimensional structure consisting of atomically dispersed Fe, N-doped hollow carbon nanospheres linked by carbon nanotubes as an electrocatalyst for the ORR. Benefiting from the unique structure and high-density atomic Fe–N_x sites, this new type of electrocatalyst showed an impressive ORR half-wave potential of 0.84 V and kinetic current density of 13.1 mA cm^-2 at amore »« less
Cited by 11
DOI: 10.1039/c9ta00508k

Full Text Available

Similar Records

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

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

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