Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity

Kropp, Thomas; Mavrikakis, Manos

doi:10.1021/acscatal.9b01944

Title: Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity

Abstract

We study 14 transition metals on pristine and N-doped graphene using density functional theory. For double vacancies, nitrogen doping increases the binding strength of harder transition metals to the support and reduces their oxygen affinity. Inversely, the oxygen affinity of softer metals increases. Since O₂ binding energies are correlated with the CO oxidation barrier in a volcano-like trend, doping also affects the activity of the single-atom catalyst. Among these systems, Fe atoms embedded in N-doped graphene are the most active CO oxidation catalysts. Here, these insights can be used to guide the synthesis of highly active oxidation catalysts from nonprecious metals.

Authors:

^[1];

^[1]

Univ. of Wisconsin-Madison, WI (United States)

Publication Date:: Mon Jul 01 00:00:00 EDT 2019

Research Org.:: Univ. of Wisconsin-Madison, WI (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1635529

Grant/Contract Number:: FG02-05ER15731; AC02-06CH11357; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: ACS Catalysis

Additional Journal Information:: Journal Volume: 9; Journal Issue: 8; Journal ID: ISSN 2155-5435

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; CO oxidation; nitrogen doping; density functional theory; graphene; single-atom catalyst; transition metals

Citation Formats


                    Kropp, Thomas, and Mavrikakis, Manos. Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity.  United States: N. p., 2019. 
Web.  doi:10.1021/acscatal.9b01944.

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                    Kropp, Thomas, & Mavrikakis, Manos. Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity.  United States.  https://doi.org/10.1021/acscatal.9b01944

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                    Kropp, Thomas, and Mavrikakis, Manos. Mon .  
"Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity".  United States.  https://doi.org/10.1021/acscatal.9b01944.  https://www.osti.gov/servlets/purl/1635529.

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@article{osti_1635529,

  title        = {Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity},

  author       = {Kropp, Thomas and Mavrikakis, Manos},

  abstractNote = {We study 14 transition metals on pristine and N-doped graphene using density functional theory. For double vacancies, nitrogen doping increases the binding strength of harder transition metals to the support and reduces their oxygen affinity. Inversely, the oxygen affinity of softer metals increases. Since O2 binding energies are correlated with the CO oxidation barrier in a volcano-like trend, doping also affects the activity of the single-atom catalyst. Among these systems, Fe atoms embedded in N-doped graphene are the most active CO oxidation catalysts. Here, these insights can be used to guide the synthesis of highly active oxidation catalysts from nonprecious metals.},

  doi          = {10.1021/acscatal.9b01944},

  journal      = {ACS Catalysis},

  number       = 8,

  volume       = 9,

  place        = {United States},

  year         = {Mon Jul 01 00:00:00 EDT 2019},

  month        = {Mon Jul 01 00:00:00 EDT 2019}

}

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https://doi.org/10.1021/acscatal.9b01944

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Figures / Tables:

Figure 1: Binding energies (eq. 1) for transition metal atoms (Me) on pristine graphene (black circles), single vacancies (red squares), and double vacancies (blue diamonds); hollow symbols refer to the same structures after substituting one C atom with one N atom (Table S3). Metals are sorted by their binding energiesmore »

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Works referencing / citing this record:

On the active site for electrocatalytic water splitting on late transition metals embedded in graphene
journal, January 2019

Kropp, Thomas; Rebarchik, Michael; Mavrikakis, Manos
Catalysis Science & Technology, Vol. 9, Issue 23
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Figures / Tables found in this record:

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Figure 2 (p. 5)

Figure 3 (p. 6)

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Title: Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity

Abstract

Citation Formats

Figures / Tables:

Graphene-Supported Nanoelectrocatalysts for Fuel Cells: Synthesis, Properties, and Applications journal, March 2014

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Single Cobalt Atoms with Precise N-Coordination as Superior Oxygen Reduction Reaction Catalysts journal, August 2016

Molecular Oxygen Reduction in PEM Fuel Cells: Evidence for the Simultaneous Presence of Two Active Sites in Fe-Based Catalysts journal, August 2002

Identification of catalytic sites for oxygen reduction in iron- and nitrogen-doped graphene materials journal, August 2015

A single iron site confined in a graphene matrix for the catalytic oxidation of benzene at room temperature journal, December 2015

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Water oxidation on a mononuclear manganese heterogeneous catalyst journal, October 2018

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Generalized Gradient Approximation Made Simple journal, October 1996

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Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers journal, November 2005

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Recent Advances in Atomic Metal Doping of Carbon-based Nanomaterials for Energy Conversion
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Doping Monolayer Graphene with Single Atom Substitutions
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Molecular metal–Nx centres in porous carbon for electrocatalytic hydrogen evolution
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Direct atomic-level insight into the active sites of a high-performance PGM-free ORR catalyst
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

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journal, October 1996

Bending the rules: Contrasting vacancy energetics and migration in graphite and carbon nanotubes
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Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers
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