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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 Laboratory (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. doi: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

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

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


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


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
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Graphene based catalysts
journal, January 2012

  • Huang, Cancan; Li, Chun; Shi, Gaoquan
  • Energy & Environmental Science, Vol. 5, Issue 10
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van der Waals forces in density functional theory: The vdW-DF method
text, January 2014


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


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

  • Ramasubramaniam, Ashwin; Naveh, Doron; Towe, Elias
  • Nano Letters, Vol. 11, Issue 3
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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
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Atomically Precise Clusters of Noble Metals: Emerging Link between Atoms and Nanoparticles
journal, June 2017


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


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


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


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

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


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
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Graphene Versus Carbon Nanotubes in Electronic Devices
journal, September 2011

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  • Advanced Functional Materials, Vol. 21, Issue 20
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Clustering and magnetic anisotropy of Fe adatoms on graphene
journal, June 2012


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


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


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


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


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


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


Single-Atom Electrocatalysts
journal, October 2017

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


High-precision sampling for Brillouin-zone integration in metals
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Dual role of CO in the stability of subnano Pt clusters at the Fe 3 O 4 (001) surface
journal, July 2016

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  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 32
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Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode
journal, October 2014


A review of doping modulation in graphene
journal, October 2018


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


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

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  • The Journal of Physical Chemistry C, Vol. 116, Issue 11
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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
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Nitrogen-doped reduced-graphene oxide as an efficient metal-free electrocatalyst for oxygen reduction in fuel cells
journal, January 2013

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  • RSC Advances, Vol. 3, Issue 12
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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
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Van der Waals Density Functional for General Geometries
journal, June 2004


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


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


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


Construction of Pd-Zn dual sites to enhance the performance for ethanol electro-oxidation reaction
journal, September 2021


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

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  • The Journal of Physical Chemistry C, Vol. 111, Issue 1
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A Density Functional Theory Study of Interaction of Fluorinated Ethylene Carbonate with a Graphene Surface
journal, October 2012

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  • Japanese Journal of Applied Physics, Vol. 51, Issue 10S
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Trends in Selective Hydrogen Peroxide Production on Transition Metal Surfaces from First Principles
journal, November 2012

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  • ACS Catalysis, Vol. 2, Issue 12
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Low-loading cobalt coupled with nitrogen-doped porous graphene as excellent electrocatalyst for oxygen reduction reaction
journal, January 2014

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  • Journal of Materials Chemistry A, Vol. 2, Issue 24
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Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
journal, September 2009

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

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  • The Journal of Chemical Physics, Vol. 134, Issue 15
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Tunable H2 binding on alkaline and alkaline earth metals decorated graphene substrates from first-principles calculations
journal, April 2017


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


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

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  • ACS Catalysis, Vol. 4, Issue 6
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Nitrogen-Doped Carbon Nanotube Arrays with High Electrocatalytic Activity for Oxygen Reduction
journal, February 2009


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

Adsorption of Small Organic Molecules on Graphene
journal, April 2013

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  • Journal of the American Chemical Society, Vol. 135, Issue 16
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Universality in Heterogeneous Catalysis
journal, July 2002

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

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  • The Journal of Chemical Physics, Vol. 137, Issue 4
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Magnetic Moment and Anisotropy of Individual Co Atoms on Graphene
journal, December 2013


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

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  • Applied Catalysis B: Environmental, Vol. 56, Issue 1-2, p. 9-35
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Adsorption sensitivity of metal atom decorated bilayer graphene toward toxic gas molecules (CO, NO, SO2 and HCN)
journal, January 2017


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


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


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


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

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

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

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  • Advanced Materials, Vol. 23, Issue 45, p. 5445-5450
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Graphene Oxide, Highly Reduced Graphene Oxide, and Graphene: Versatile Building Blocks for Carbon-Based Materials
journal, March 2010


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


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

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  • Journal of Applied Physics, Vol. 110, Issue 6
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van der Waals forces in density functional theory: a review of the vdW-DF method
journal, May 2015


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

  • Hernandez-Fernandez, Patricia; Masini, Federico; McCarthy, David N.
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Graphene–TiO2 composite supported Pt electrocatalyst for oxygen reduction reaction
journal, September 2013


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
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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.
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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

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  • Journal of Chemical Theory and Computation, Vol. 7, Issue 11
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Reactivity of Metal Clusters
journal, November 2016


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


Doped graphene for metal-free catalysis
journal, January 2014

  • Kong, Xiang-Kai; Chen, Chang-Le; Chen, Qian-Wang
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New understanding of the nature of OH adsorption on Pt(111) electrodes
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Dispersion corrections in graphenic systems: a simple and effective model of binding
text, January 2013


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

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  • Advanced Materials, Vol. 29, Issue 15
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Review on Recent Progress in Nitrogen-Doped Graphene: Synthesis, Characterization, and Its Potential Applications
journal, April 2012

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


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

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  • RSC Advances, Vol. 3, Issue 12
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Platinum-Based Oxygen Reduction Electrocatalysts
journal, April 2013

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

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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

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Just a Dream—or Future Reality?
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Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts
journal, April 2012

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


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


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

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  • The Journal of Physical Chemistry B, Vol. 108, Issue 46
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Alloys with Pt-skin or Pt-rich surface for electrocatalysis
journal, June 2018


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

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  • Journal of Computational Chemistry, Vol. 29, Issue 13
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ORR Electrocatalysts with a Low Pt Loading Comprising Hierarchical Graphene-Based Supports
journal, September 2017

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