skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Size, Composition, and Support-Doping Effects on Oxygen Reduction Activity of Platinum-Alloy and on Non-platinum Metal-Decorated-Graphene Nanocatalysts

Abstract

Recent investigations reported in the open literature concerning the functionalization of graphene as a support material for transition metal nanoparticle catalysts have examined isolated systems for their potential Oxygen Reduction Reaction (ORR) activity. In this work we present results which characterize the ability to use functionalized graphene (via dopants B, N) to upshift and downshift the adsorption energy of mono-atomic oxygen, O* (the ORR activity descriptor on ORR Volcano Plots), for various compositions of 4-atom, 7-atom, and 19-atom sub-nanometer binary alloy/intermetallic transition metal nanoparticle catalysts on graphene (TMNP-MDG). Our results show several important and interesting features: (1) that the combination of geometric and electronic effects makes development of simple linear mixing rules for size/composition difficult; (2) that the transition from 4- to 7- to 19-atom TMNP on MDG has pronounced effects on ORR activity for all compositions; (3) that the use of B and N as dopants to modulate the graphene-TMNP electronic structure interaction can cause shifts in the oxygen adsorption energy of 0.5 eV or more; (4) that it might be possible to make specific doped-graphene-NixCuy TMNP systems which fall close to the Volcano Peak for ORR. Our results point to systems which should be investigated experimentally and maymore » improve the viability of future fuel cell or other ORR applications, and provide new paths for future investigations of more detail for TMNP-MDG screening.« less

Authors:
 [1];  [1]
  1. Villanova University, Villanova, PA (United States). Dept. of Chemical Engineering
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1628029
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Frontiers in Chemistry
Additional Journal Information:
Journal Volume: 7; Journal ID: ISSN 2296-2646
Publisher:
Frontiers Research Foundation
Country of Publication:
United States
Language:
English
Subject:
Chemistry

Citation Formats

Lozano, Tamara, and Rankin, Rees B. Size, Composition, and Support-Doping Effects on Oxygen Reduction Activity of Platinum-Alloy and on Non-platinum Metal-Decorated-Graphene Nanocatalysts. United States: N. p., 2019. Web. https://doi.org/10.3389/fchem.2019.00610.
Lozano, Tamara, & Rankin, Rees B. Size, Composition, and Support-Doping Effects on Oxygen Reduction Activity of Platinum-Alloy and on Non-platinum Metal-Decorated-Graphene Nanocatalysts. United States. https://doi.org/10.3389/fchem.2019.00610
Lozano, Tamara, and Rankin, Rees B. Thu . "Size, Composition, and Support-Doping Effects on Oxygen Reduction Activity of Platinum-Alloy and on Non-platinum Metal-Decorated-Graphene Nanocatalysts". United States. https://doi.org/10.3389/fchem.2019.00610. https://www.osti.gov/servlets/purl/1628029.
@article{osti_1628029,
title = {Size, Composition, and Support-Doping Effects on Oxygen Reduction Activity of Platinum-Alloy and on Non-platinum Metal-Decorated-Graphene Nanocatalysts},
author = {Lozano, Tamara and Rankin, Rees B.},
abstractNote = {Recent investigations reported in the open literature concerning the functionalization of graphene as a support material for transition metal nanoparticle catalysts have examined isolated systems for their potential Oxygen Reduction Reaction (ORR) activity. In this work we present results which characterize the ability to use functionalized graphene (via dopants B, N) to upshift and downshift the adsorption energy of mono-atomic oxygen, O* (the ORR activity descriptor on ORR Volcano Plots), for various compositions of 4-atom, 7-atom, and 19-atom sub-nanometer binary alloy/intermetallic transition metal nanoparticle catalysts on graphene (TMNP-MDG). Our results show several important and interesting features: (1) that the combination of geometric and electronic effects makes development of simple linear mixing rules for size/composition difficult; (2) that the transition from 4- to 7- to 19-atom TMNP on MDG has pronounced effects on ORR activity for all compositions; (3) that the use of B and N as dopants to modulate the graphene-TMNP electronic structure interaction can cause shifts in the oxygen adsorption energy of 0.5 eV or more; (4) that it might be possible to make specific doped-graphene-NixCuy TMNP systems which fall close to the Volcano Peak for ORR. Our results point to systems which should be investigated experimentally and may improve the viability of future fuel cell or other ORR applications, and provide new paths for future investigations of more detail for TMNP-MDG screening.},
doi = {10.3389/fchem.2019.00610},
journal = {Frontiers in Chemistry},
number = ,
volume = 7,
place = {United States},
year = {2019},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

FIGURE 1 FIGURE 1: Schematic cartoon of procedure for studying adsorption of mono-atomic oxygen on TMNP-MDG for various alloy/intermetallic compositions and particle sizes. For a given TMNP composition/size, the 5 distinct lateral/atop site M3 faces above the graphene plane were studied. Results are tabulated and reported in full in the Supporting Information.more » Key selected results are presented and discussed in the remainder of the manuscript.« less

Save / Share:

Works referenced in this record:

Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions
journal, September 2011


van der Waals Interactions in Density-Functional Theory
journal, January 1996


The oxygen reduction on Pt-Ni and Pt-Ni-M catalysts for low-temperature acidic fuel cells: A review
journal, June 2018

  • Antolini, Ermete
  • International Journal of Energy Research, Vol. 42, Issue 12
  • DOI: 10.1002/er.4134

Functional Composite Materials Based on Chemically Converted Graphene
journal, January 2011


van der Waals forces in density functional theory: a review of the vdW-DF method
journal, May 2015


New understanding of the nature of OH adsorption on Pt(111) electrodes
journal, December 2007


A CoFe2O4/graphene nanohybrid as an efficient bi-functional electrocatalyst for oxygen reduction and oxygen evolution
journal, March 2014


Graphene Versus Carbon Nanotubes in Electronic Devices
journal, September 2011

  • Biswas, Chandan; Lee, Young Hee
  • Advanced Functional Materials, Vol. 21, Issue 20
  • DOI: 10.1002/adfm.201101241

Dual role of CO in the stability of subnano Pt clusters at the Fe 3 O 4 (001) surface
journal, July 2016

  • Bliem, Roland; van der Hoeven, Jessi E. S.; Hulva, Jan
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 32
  • DOI: 10.1073/pnas.1605649113

The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis
journal, May 2004


Geometric and magnetic properties of Pt clusters supported on graphene: Relativistic density-functional calculations
journal, April 2011

  • Błoński, Piotr; Hafner, Jürgen
  • The Journal of Chemical Physics, Vol. 134, Issue 15
  • DOI: 10.1063/1.3577517

Pt 3 and Pt 4 clusters on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations
journal, July 2012

  • Błoński, Piotr; Hafner, Jürgen
  • The Journal of Chemical Physics, Vol. 137, Issue 4
  • DOI: 10.1063/1.4737885

Water Splitting over Graphene-Based Catalysts: Ab Initio Calculations
journal, April 2014

  • Boukhvalov, D. W.; Son, Y. -W.; Ruoff, R. S.
  • ACS Catalysis, Vol. 4, Issue 6
  • DOI: 10.1021/cs5002288

Theoretical study of the transition from planar to three-dimensional structures of palladium clusters supported on graphene
journal, January 2010


Atomically Precise Clusters of Noble Metals: Emerging Link between Atoms and Nanoparticles
journal, June 2017


Highly Efficient Electrocatalytic Hydrogen Production by MoS x Grown on Graphene-Protected 3D Ni Foams (Adv. Mater. 5/2013)
journal, February 2013

  • Chang, Yung-Huang; Lin, Cheng-Te; Chen, Tzu-Yin
  • Advanced Materials, Vol. 25, Issue 5
  • DOI: 10.1002/adma.201370032

Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TM n systems for n = 2–15): a density functional theory investigation
journal, January 2017

  • Chaves, Anderson S.; Piotrowski, Maurício J.; Da Silva, Juarez L. F.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 23
  • DOI: 10.1039/C7CP02240A

Three-Dimensional N-Doped Graphene Hydrogel/NiCo Double Hydroxide Electrocatalysts for Highly Efficient Oxygen Evolution
journal, November 2013

  • Chen, Sheng; Duan, Jingjing; Jaroniec, Mietek
  • Angewandte Chemie International Edition, Vol. 52, Issue 51
  • DOI: 10.1002/anie.201306166

One-step radiolytic synthesis of heteroatom (N and S) co-doped graphene for supercapacitors
journal, January 2018


Graphene Oxide, Highly Reduced Graphene Oxide, and Graphene: Versatile Building Blocks for Carbon-Based Materials
journal, March 2010


Enhanced Stability of Cu Clusters of Low Atomicity against Oxidation. Effect on the Catalytic Redox Process
journal, April 2017

  • Concepción, Patricia; Boronat, Mercedes; García-García, Saray
  • ACS Catalysis, Vol. 7, Issue 5
  • DOI: 10.1021/acscatal.7b00778

Graphene-Supported Pt, Ir, and Pt-Ir Nanoparticles as Electrocatalysts for the Oxidation of Ammonia
journal, January 2013

  • Cunci, Lisandro; Rao, Chitturi Venkateswara; Velez, Carlos
  • Electrocatalysis, Vol. 4, Issue 1
  • DOI: 10.1007/s12678-012-0120-3

Electrocatalyst approaches and challenges for automotive fuel cells
journal, June 2012


Van der Waals Density Functional for General Geometries
journal, June 2004


Magnetic Moment and Anisotropy of Individual Co Atoms on Graphene
journal, December 2013


Graphene-supported platinum and platinum–ruthenium nanoparticles with high electrocatalytic activity for methanol and ethanol oxidation
journal, March 2010


Adatoms and Clusters of 3 d Transition Metals on Graphene: Electronic and Magnetic Configurations
journal, March 2013


Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure
journal, March 2012

  • Fampiou, Ioanna; Ramasubramaniam, Ashwin
  • The Journal of Physical Chemistry C, Vol. 116, Issue 11
  • DOI: 10.1021/jp2110117

Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode
journal, October 2014


Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts
journal, April 2012

  • Ferguson, Glen Allen; Mehmood, Faisal; Rankin, Rees B.
  • Topics in Catalysis, Vol. 55, Issue 5-6
  • DOI: 10.1007/s11244-012-9804-4

Single Atom (Pd/Pt) Supported on Graphitic Carbon Nitride as an Efficient Photocatalyst for Visible-Light Reduction of Carbon Dioxide
journal, May 2016

  • Gao, Guoping; Jiao, Yan; Waclawik, Eric R.
  • Journal of the American Chemical Society, Vol. 138, Issue 19
  • DOI: 10.1021/jacs.6b02692

Activity benchmarks and requirements for Pt, Pt-alloy, and non-Pt oxygen reduction catalysts for PEMFCs
journal, March 2005

  • Gasteiger, Hubert A.; Kocha, Shyam S.; Sompalli, Bhaskar
  • Applied Catalysis B: Environmental, Vol. 56, Issue 1-2, p. 9-35
  • DOI: 10.1016/j.apcatb.2004.06.021

Just a Dream—or Future Reality?
journal, April 2009


Molecular adsorption at Pt(111). How accurate are DFT functionals?
journal, January 2015

  • Gautier, Sarah; Steinmann, Stephan N.; Michel, Carine
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 43
  • DOI: 10.1039/C5CP04534G

On the involvement of d-electrons in superatomic shells: the group 3 and 4 transition metals
journal, January 2019

  • Gilmour, J. T. A.; Gaston, N.
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 15
  • DOI: 10.1039/C9CP00323A

Nitrogen-Doped Carbon Nanotube Arrays with High Electrocatalytic Activity for Oxygen Reduction
journal, February 2009


Dispersion corrections in graphenic systems: a simple and effective model of binding
journal, October 2013


The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations
journal, October 2011

  • Granatier, Jaroslav; Lazar, Petr; Otyepka, Michal
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 11
  • DOI: 10.1021/ct200625h

Epitaxial growth of graphene on transition metal surfaces: chemical vapor deposition versus liquid phase deposition
journal, July 2012


Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
journal, September 2009

  • Greeley, J.; Stephens, I. E. L.; Bondarenko, A. S.
  • Nature Chemistry, Vol. 1, Issue 7, p. 552-556
  • DOI: 10.1038/nchem.367

DNA-Functionalized Graphene to Guide Growth of Highly Active Pd Nanocrystals as Efficient Electrocatalyst for Direct Formic Acid Fuel Cells
journal, September 2012

  • Guo, Chun Xian; Zhang, Lian Ying; Miao, Jianwei
  • Advanced Energy Materials, Vol. 3, Issue 2
  • DOI: 10.1002/aenm.201200527

Tuning Nanoparticle Catalysis for the Oxygen Reduction Reaction
journal, June 2013

  • Guo, Shaojun; Zhang, Sen; Sun, Shouheng
  • Angewandte Chemie International Edition, Vol. 52, Issue 33
  • DOI: 10.1002/anie.201207186

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

Perspective: Size selected clusters for catalysis and electrochemistry
journal, March 2018

  • Halder, Avik; Curtiss, Larry A.; Fortunelli, Alessandro
  • The Journal of Chemical Physics, Vol. 148, Issue 11
  • DOI: 10.1063/1.5020301

Electrochemical reduction of CO 2 on graphene supported transition metals – towards single atom catalysts
journal, January 2017

  • He, Haiying; Jagvaral, Yesukhei
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 18
  • DOI: 10.1039/C7CP00915A

Mass-selected nanoparticles of PtxY as model catalysts for oxygen electroreduction
journal, July 2014

  • Hernandez-Fernandez, Patricia; Masini, Federico; McCarthy, David N.
  • Nature Chemistry, Vol. 6, Issue 8
  • DOI: 10.1038/nchem.2001

Graphene based catalysts
journal, January 2012

  • Huang, Cancan; Li, Chun; Shi, Gaoquan
  • Energy & Environmental Science, Vol. 5, Issue 10
  • DOI: 10.1039/c2ee22238h

Graphene-based composites
journal, January 2012

  • Huang, Xiao; Qi, Xiaoying; Boey, Freddy
  • Chem. Soc. Rev., Vol. 41, Issue 2
  • DOI: 10.1039/C1CS15078B

Magic Number Pt 13 and Misshapen Pt 12 Clusters: Which One is the Better Catalyst?
journal, August 2013

  • Imaoka, Takane; Kitazawa, Hirokazu; Chun, Wang-Jae
  • Journal of the American Chemical Society, Vol. 135, Issue 35
  • DOI: 10.1021/ja405922m

Finding the Most Catalytically Active Platinum Clusters With Low Atomicity
journal, July 2015

  • Imaoka, Takane; Kitazawa, Hirokazu; Chun, Wang-Jae
  • Angewandte Chemie International Edition, Vol. 54, Issue 34
  • DOI: 10.1002/anie.201504473

Climbing the Activity Volcano: Core-Shell Ru@Pt Electrocatalysts for Oxygen Reduction
journal, November 2013

  • Jackson, Ariel; Viswanathan, Venkatasubramanian; Forman, Arnold J.
  • ChemElectroChem, Vol. 1, Issue 1
  • DOI: 10.1002/celc.201300117

Water Formation on Pt and Pt-based Alloys: A Theoretical Description of a Catalytic Reaction
journal, May 2006


First principles global optimization of metal clusters and nanoalloys
journal, January 2018


Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials
journal, May 2018


Microscopic Evidence for Strong Interaction between Pd and Graphene Oxide that Results in Metal-Decoration-Induced Reduction of Graphene Oxide
journal, January 2017

  • Jeon, Jong-Myeong; Kim, Taemin Ludvic; Shim, Young-Seok
  • Advanced Materials, Vol. 29, Issue 15
  • DOI: 10.1002/adma.201605929

Origin of the Electrocatalytic Oxygen Reduction Activity of Graphene-Based Catalysts: A Roadmap to Achieve the Best Performance
journal, March 2014

  • Jiao, Yan; Zheng, Yao; Jaroniec, Mietek
  • Journal of the American Chemical Society, Vol. 136, Issue 11
  • DOI: 10.1021/ja500432h

Simulated Volcano Plot of Oxygen Reduction Reaction on Stepped Pt Surfaces
journal, March 2017


Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite
journal, February 2017

  • Karlický, František; Otyepková, Eva; Lo, Rabindranath
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 3
  • DOI: 10.1021/acs.jctc.6b01130

Graphene-based cathodes for liquid-junction dye sensitized solar cells: Electrocatalytic and mass transport effects
journal, May 2014


Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)
journal, August 2010

  • Keith, John A.; Jerkiewicz, Gregory; Jacob, Timo
  • ChemPhysChem, Vol. 11, Issue 13
  • DOI: 10.1002/cphc.201000286

N-i-p-type perovskite solar cells employing n-type graphene transparent conductive electrodes
journal, May 2019


Graphene decorated with metal nanoparticles: Hydrogen sorption and related artefacts
journal, September 2017


Chemical accuracy for the van der Waals density functional
journal, December 2009

  • Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
  • Journal of Physics: Condensed Matter, Vol. 22, Issue 2
  • DOI: 10.1088/0953-8984/22/2/022201

Van der Waals density functionals applied to solids
journal, May 2011


Doped graphene for metal-free catalysis
journal, January 2014

  • Kong, Xiang-Kai; Chen, Chang-Le; Chen, Qian-Wang
  • Chem. Soc. Rev., Vol. 43, Issue 8
  • DOI: 10.1039/C3CS60401B

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


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


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Ab initio molecular dynamics for open-shell transition metals
journal, November 1993


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


Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction
journal, December 2017


Tunable magnetism in metal adsorbed fluorinated nanoporous graphene
journal, August 2016

  • Kumar, Pankaj; Sharma, Vinit; Reboredo, Fernando A.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep31841

Adsorption of Small Organic Molecules on Graphene
journal, April 2013

  • Lazar, Petr; Karlický, František; Jurečka, Petr
  • Journal of the American Chemical Society, Vol. 135, Issue 16
  • DOI: 10.1021/ja403162r

A review of doping modulation in graphene
journal, October 2018


Alloys with Pt-skin or Pt-rich surface for electrocatalysis
journal, June 2018


Sulfur and Nitrogen Dual-Doped Mesoporous Graphene Electrocatalyst for Oxygen Reduction with Synergistically Enhanced Performance
journal, October 2012

  • Liang, Ji; Jiao, Yan; Jaroniec, Mietek
  • Angewandte Chemie International Edition, Vol. 51, Issue 46
  • DOI: 10.1002/anie.201206720

DFT Studies on the Interaction of Defective Graphene-Supported Fe and Al Nanoparticles
journal, April 2011

  • Lim, Dong-Hee; Negreira, Ana Suarez; Wilcox, Jennifer
  • The Journal of Physical Chemistry C, Vol. 115, Issue 18
  • DOI: 10.1021/jp2012914

DFT-Based Study on Oxygen Adsorption on Defective Graphene-Supported Pt Nanoparticles
journal, October 2011

  • Lim, Dong-Hee; Wilcox, Jennifer
  • The Journal of Physical Chemistry C, Vol. 115, Issue 46
  • DOI: 10.1021/jp205244m

Catalytic Activity−d-Band Center Correlation for the O 2 Reduction Reaction on Platinum in Alkaline Solutions
journal, January 2007

  • Lima, F. H. B.; Zhang, J.; Shao, M. H.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 1
  • DOI: 10.1021/jp065181r

Chemical doping of graphene
journal, January 2011

  • Liu, Hongtao; Liu, Yunqi; Zhu, Daoben
  • J. Mater. Chem., Vol. 21, Issue 10
  • DOI: 10.1039/C0JM02922J

Slow Gold Adatom Diffusion on Graphene: Effect of Silicon Dioxide and Hexagonal Boron Nitride Substrates
journal, November 2012

  • Liu, Li; Chen, Zheyuan; Wang, Lei
  • The Journal of Physical Chemistry B, Vol. 117, Issue 16
  • DOI: 10.1021/jp305521g

Electronic and magnetic properties for Co13 clusters deposited on graphene: A first-principles exploration
journal, September 2012


Cover Picture: Titanium Nitride Nanocrystals on Nitrogen-Doped Graphene as an Efficient Electrocatalyst for Oxygen Reduction Reaction (Chem. Eur. J. 44/2013)
journal, October 2013

  • Liu, Mengjia; Dong, Youzhen; Wu, Yongmin
  • Chemistry - A European Journal, Vol. 19, Issue 44
  • DOI: 10.1002/chem.201390174

Defective Graphene Supported MPd 12 (M = Fe, Co, Ni, Cu, Zn, Pd) Nanoparticles as Potential Oxygen Reduction Electrocatalysts: A First-Principles Study
journal, January 2013

  • Liu, Xin; Meng, Changgong; Han, Yu
  • The Journal of Physical Chemistry C, Vol. 117, Issue 3
  • DOI: 10.1021/jp3090952

Palladium Clusters Anchored on Graphene Vacancies and Their Effect on the Reversible Adsorption of Hydrogen
journal, March 2014

  • López, María J.; Cabria, Iván; Alonso, Julio A.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 10
  • DOI: 10.1021/jp410262t

Nitrogen-doped reduced-graphene oxide as an efficient metal-free electrocatalyst for oxygen reduction in fuel cells
journal, January 2013

  • Lu, Zhen-Jiang; Bao, Shu-Juan; Gou, Yu-Ting
  • RSC Advances, Vol. 3, Issue 12
  • DOI: 10.1039/c3ra22161j

Reactivity of Metal Clusters
journal, November 2016


Benzene, coronene, and circumcoronene adsorbed on gold, and a gold cluster adsorbed on graphene: Structural and electronic properties
journal, May 2012


Trends in methanol decomposition on transition metal alloy clusters from scaling and Brønsted–Evans–Polanyi relationships
journal, January 2012

  • Mehmood, Faisal; Rankin, Rees B.; Greeley, Jeffrey
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 24
  • DOI: 10.1039/c2cp00052k

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989


Universality in Heterogeneous Catalysis
journal, July 2002

  • Nørskov, J. K.; Bligaard, T.; Logadottir, A.
  • Journal of Catalysis, Vol. 209, Issue 2
  • DOI: 10.1006/jcat.2002.3615

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

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

Clustering and magnetic anisotropy of Fe adatoms on graphene
journal, June 2012


Adsorption of alkali adatoms on graphene supported by the Au/Ni(111) surface
journal, August 2015


Graphane and hydrogenated graphene
journal, January 2013

  • Pumera, Martin; Wong, Colin Hong An
  • Chemical Society Reviews, Vol. 42, Issue 14
  • DOI: 10.1039/c3cs60132c

Heteroatom doped graphene in photocatalysis: A review
journal, December 2015


Graphene-supported small transition-metal clusters: A density functional theory investigation within van der Waals corrections
journal, June 2017


Tunable Band Gaps in Bilayer Graphene−BN Heterostructures
journal, March 2011

  • Ramasubramaniam, Ashwin; Naveh, Doron; Towe, Elias
  • Nano Letters, Vol. 11, Issue 3
  • DOI: 10.1021/nl1039499

Trends in Selective Hydrogen Peroxide Production on Transition Metal Surfaces from First Principles
journal, November 2012

  • Rankin, Rees B.; Greeley, Jeffrey
  • ACS Catalysis, Vol. 2, Issue 12
  • DOI: 10.1021/cs3003337

A review of graphene based transparent conducting films for use in solar photovoltaic applications
journal, January 2019

  • Rosli, Nurul Nazli; Ibrahim, Mohd Adib; Ahmad Ludin, Norasikin
  • Renewable and Sustainable Energy Reviews, Vol. 99
  • DOI: 10.1016/j.rser.2018.09.011

Adsorption of cobalt on graphene: Electron correlation effects from a quantum chemical perspective
journal, August 2012


First-principles studies on graphene-supported transition metal clusters
journal, August 2014

  • Sahoo, Sanjubala; Gruner, Markus E.; Khanna, Shiv N.
  • The Journal of Chemical Physics, Vol. 141, Issue 7
  • DOI: 10.1063/1.4893328

Magic numbers in transition metal (Fe, Ti, Zr, Nb, and Ta) clusters observed by time-of-flight mass spectrometry
journal, July 1999

  • Sakurai, Masaki; Watanabe, Koji; Sumiyama, Kenji
  • The Journal of Chemical Physics, Vol. 111, Issue 1
  • DOI: 10.1063/1.479268

Magnetic properties of single 3d transition metals adsorbed on graphene and benzene: A density functional theory study
journal, September 2011

  • Sargolzaei, Mahdi; Gudarzi, Farideh
  • Journal of Applied Physics, Vol. 110, Issue 6
  • DOI: 10.1063/1.3636112

A Density Functional Theory Study of Interaction of Fluorinated Ethylene Carbonate with a Graphene Surface
journal, October 2012

  • Abe, Shigeaki; Watari, Fumio; Tachikawa, Hiroto
  • Japanese Journal of Applied Physics, Vol. 51, Issue 10S
  • DOI: 10.7567/JJAP.51.10NE34

Formation Process of Pt Subnano-Clusters on Graphene Nanosheets
journal, October 2012

  • Siburian, Rikson; Nakamura, Junji
  • The Journal of Physical Chemistry C, Vol. 116, Issue 43
  • DOI: 10.1021/jp307327e

The bifurcation point of the oxygen reduction reaction on Au–Pd nanoalloys
journal, January 2016

  • Staszak-Jirkovský, Jakub; Ahlberg, Elisabet; Panas, Itai
  • Faraday Discussions, Vol. 188
  • DOI: 10.1039/C5FD00233H

Adsorption sensitivity of metal atom decorated bilayer graphene toward toxic gas molecules (CO, NO, SO2 and HCN)
journal, January 2017


Electronic and Chemical Properties of Donor, Acceptor Centers in Graphene
journal, August 2015


Palladium atoms and its dimers adsorbed on graphene: First-principles study
journal, February 2011


Graphene–TiO2 composite supported Pt electrocatalyst for oxygen reduction reaction
journal, September 2013


Catalysis by clusters with precise numbers of atoms
journal, July 2015


Rational Development of Ternary Alloy Electrocatalysts
journal, June 2012

  • Wang, Chao; Li, Dongguo; Chi, Miaofang
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 12
  • DOI: 10.1021/jz300563z

Review on Recent Progress in Nitrogen-Doped Graphene: Synthesis, Characterization, and Its Potential Applications
journal, April 2012

  • Wang, Haibo; Maiyalagan, Thandavarayan; Wang, Xin
  • ACS Catalysis, Vol. 2, Issue 5
  • DOI: 10.1021/cs200652y

Prospects of Platinum-Based Nanostructures for the Electrocatalytic Reduction of Oxygen
journal, August 2018


High electrocatalytic activity of non-noble Ni-Co/graphene catalyst for direct ethanol fuel cells
journal, September 2012

  • Wang, Zaihua; Du, Yongling; Zhang, Fengyuan
  • Journal of Solid State Electrochemistry, Vol. 17, Issue 1
  • DOI: 10.1007/s10008-012-1855-8

Tunable H2 binding on alkaline and alkaline earth metals decorated graphene substrates from first-principles calculations
journal, April 2017


Metal Nitride/Graphene Nanohybrids: General Synthesis and Multifunctional Titanium Nitride/Graphene Electrocatalyst
journal, October 2011

  • Wen, Zhenhai; Cui, Shumao; Pu, Haihui
  • Advanced Materials, Vol. 23, Issue 45, p. 5445-5450
  • DOI: 10.1002/adma.201102772

Platinum-Based Oxygen Reduction Electrocatalysts
journal, April 2013

  • Wu, Jianbo; Yang, Hong
  • Accounts of Chemical Research, Vol. 46, Issue 8
  • DOI: 10.1021/ar300359w

3D Nitrogen-Doped Graphene Aerogel-Supported Fe 3 O 4 Nanoparticles as Efficient Electrocatalysts for the Oxygen Reduction Reaction
journal, May 2012

  • Wu, Zhong-Shuai; Yang, Shubin; Sun, Yi
  • Journal of the American Chemical Society, Vol. 134, Issue 22
  • DOI: 10.1021/ja3030565

Recent progress on graphene-based hybrid electrocatalysts
journal, January 2014


Sulfur and Nitrogen Co-Doped, Few-Layered Graphene Oxide as a Highly Efficient Electrocatalyst for the Oxygen-Reduction Reaction
journal, February 2013


Size-specific catalytic activity of platinum clusters enhances oxygen reduction reactions
journal, July 2009

  • Yamamoto, Kimihisa; Imaoka, Takane; Chun, Wang-Jae
  • Nature Chemistry, Vol. 1, Issue 5
  • DOI: 10.1038/nchem.288

Graphene-Based Carbon Nitride Nanosheets as Efficient Metal-Free Electrocatalysts for Oxygen Reduction Reactions
journal, May 2011

  • Yang, Shubin; Feng, Xinliang; Wang, Xinchen
  • Angewandte Chemie International Edition, Vol. 50, Issue 23
  • DOI: 10.1002/anie.201100170

Enhanced Electrocatalytic Activity of Pt Subnanoclusters on Graphene Nanosheet Surface
journal, June 2009

  • Yoo, EunJoo; Okata, Tatsuhiro; Akita, Tornoki
  • Nano Letters, Vol. 9, Issue 6
  • DOI: 10.1021/nl900397t

Healing of graphene on single crystalline Ni(111) films
journal, November 2014

  • Zeller, Patrick; Speck, Florian; Weinl, Michael
  • Applied Physics Letters, Vol. 105, Issue 19
  • DOI: 10.1063/1.4902057

Platinum-based nanocages with subnanometer-thick walls and well-defined, controllable facets
journal, July 2015


Enhanced electrocatalytic oxidation of methanol on Pd/polypyrrole–graphene in alkaline medium
journal, February 2011


Synthesis of nitrogen doped graphene with high electrocatalytic activity toward oxygen reduction reaction
journal, March 2013


Low-loading cobalt coupled with nitrogen-doped porous graphene as excellent electrocatalyst for oxygen reduction reaction
journal, January 2014

  • Zheng, Bo; Wang, Jiong; Wang, Feng-Bin
  • Journal of Materials Chemistry A, Vol. 2, Issue 24
  • DOI: 10.1039/c4ta01043d

Recent progress in graphene-based nanomaterials as advanced electrocatalysts towards oxygen reduction reaction
journal, January 2013


Single-Atom Electrocatalysts
journal, October 2017

  • Zhu, Chengzhou; Fu, Shaofang; Shi, Qiurong
  • Angewandte Chemie International Edition, Vol. 56, Issue 45
  • DOI: 10.1002/anie.201703864

Graphene Paper Doped with Chemically Compatible Prussian Blue Nanoparticles as Nanohybrid Electrocatalyst
journal, May 2013

  • Zhu, Nan; Han, Shuang; Gan, Shiyu
  • Advanced Functional Materials, Vol. 23, Issue 42
  • DOI: 10.1002/adfm.201300605