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

Kropp, Thomas; Mavrikakis, Manos

doi:10.1021/acscatal.9b01944

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

Journal Article · Mon Jul 01 00:00:00 EDT 2019 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.9b01944· OSTI ID:1635529

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Univ. of Wisconsin-Madison, WI (United States); University of Wisconsin-Madison Department of Chemical and Biological Engineering
Univ. of Wisconsin-Madison, WI (United States)

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.

View Accepted Manuscript (DOE)

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

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

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

OSTI ID:: 1635529

Journal Information:: ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 8 Vol. 9; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited By (1)

On the active site for electrocatalytic water splitting on late transition metals embedded in graphene Kropp, Thomas; Rebarchik, Michael; Mavrikakis, Manos Catalysis Science & Technology, Vol. 9, Issue 23 https://doi.org/10.1039/c9cy02006c	journal	January 2019

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Related Subjects

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

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

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References (35)

Cited By (1)

Figures / Tables (3)

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