N‐Doped Graphene Supported on Metal‐Iron Carbide as a Catalyst for the Oxygen Reduction Reaction: Density Functional Theory Study

Patniboon, Tipaporn; Hansen, Heine Anton

doi:10.1002/cssc.201903035

Cited by 22 publications

(23 citation statements)

References 66 publications

(155 reference statements)

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“…This increase is significant, and this affects the general trends that were shown already for many studied systems data for which no correction was applied. Similar value for intercept using this correction was obtained by Patniboon and Hansen on N-doped graphene supported on metal iron carbide . This correction does not affect only the predictions that were done so far for the materials studied during the last years for ORR but also those for OER applications and which will change the universal trend that was established for some time ago .…”

Section: Resultssupporting

confidence: 71%

How Do the Coadsorbates Affect the Oxygen Reduction Reaction Activity of Undoped and N-Doped Graphene Nanoribbon Edges? A Density Functional Theory Study

2020

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Nitrogen-doped graphene represents a good alternative and a promising catalytic structure for the oxygen reduction reaction (ORR) in fuel cell applications compared with the more costly Pt-containing catalyst materials. In the present study, using density functional theory calculations, we analyze the effect of the oxygen functional groups (HO*/O*) that are highly probable to be coadsorbed in the vicinity of reaction sites on the undoped and N-doped zigzag graphene nanoribbon edges. These coadsorbates on some of the structures produce local structural changes around the active sites (i.e., the cyclic C−N bond breaking when O* is adsorbed near the most outside graphitic nitrogenending in the formation of the pyridine site and of new C active sites, the formation of hydrogen bonds, etc.) and accordingly an electronic modification of the C active sites compared to the structures without coadsorbates (i.e., variation of the p state intensities close to the Fermi level and accordingly of the bond strength that varies proportionally with the distance from the coadsorbate). All these changes are reflected in the final activities of the sites toward the ORR and results in either higher or lower theoretical overpotentials. These overpotentials were patterned into a volcano plot. The most active sites are those from the locally modified structureswhen graphitic N was changed in protonated pyridinic site by the presence of O* coadsorbate, the site next to graphitic N when in the vicinity is the coadsorbed HO* fragment and the edge of undoped graphene with no coadsorbate present. In this last case, the coadsorbate worsens the activity. The study was performed in the context of almost nonexistent studies of this typecoadsorbents effects on graphene systems.

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Section: Resultssupporting

confidence: 71%

How Do the Coadsorbates Affect the Oxygen Reduction Reaction Activity of Undoped and N-Doped Graphene Nanoribbon Edges? A Density Functional Theory Study

2020

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“…In addition, pairing Pt with activated carbon black offers high electrocatalytic activities during fuel cell operations. [78][79][80] Other carbon-based supports used in fuel cell applications are graphene 81,82 and modified graphene, such as graphene oxide, 83 reduced graphene oxide, 84,85 heteroatom-doped graphene 86 and many more. [87][88][89][90][91] These carbon-based materials have the advantages of a large specific surface area, high electrical conductivity and low mass density in addition to their affordable price.…”

Section: Carbon-based Catalyst Supportsmentioning

confidence: 99%

A comprehensive review of MXenes as catalyst supports for the oxygen reduction reaction in fuel cells

et al. 2021

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The oxygen reduction reaction (ORR) that occurs in the cathode of fuel cells is a major issue in proton exchange membrane fuel cells (PEMFCs) due to their sluggish kinetics. Exploring suitable materials for use as cathode catalysts can be challenging because the materials should be chemically active yet must be stable in an extremely corrosive environment in fuel cells. Since the successful introduction of graphene, 2-dimensional (2D) materials have received extensive research interest regarding their use as support materials for cathode catalysts due to their large surface area for catalyst dispersion. Recently, research on 2D MXene-based catalyst supports has started to increase. Excellent electronic properties, electrical conductivity, hydrophilicity and chemical and thermal stability are the key properties of potential MXenes used as catalyst supports. Therefore, in this review, the properties and performance of 2D MXene-based catalyst supports in the ORR are comprehensively discussed. This finding provides the groundwork for the exploration of MXenes in electrocatalysis, especially in the ORR. Challenges and future research directions are also discussed in this review.

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“…In metal‐air batteries and fuel cells, oxygen reduction reaction (ORR) is a highly important cathode procedure. It is usually considered as a dominant factor for improving the overall performances of these energy‐conversion devices because of the sluggish kinetics of ORR [1,2] . Currently, commercial carbon‐supported platinum (Pt/C, 20 wt% Pt) nanoparticles have high ORR catalytic activity but high cost and poor stability [3] .…”

Section: Introductionmentioning

confidence: 99%

B, N Co‐doped Nanocarbon Derived In Situ from Nanoboron Carbide as Electrocatalyst for Oxygen Reduction Reaction

Zhou

Zang

et al. 2021

ChemNanoMat

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Heteroatom‐doped metal free carbon materials, especially boron and nitrogen co‐doped carbons have been widely researched as promising oxygen reduction electrocatalysts because of their low cost, high activity and environmental friendliness. However, B, N‐doped carbon electrocatalysts are usually prepared at high temperature and accompanied by the formation of B−N bonds resulting in the inactivation of the active sites. This paper proposed a strategy for synthesizing B and N co‐doped carbons for oxygen reduction reaction in‐situ derived from nano‐boron carbide by one‐step heat treatment at low temperature. This strategy can produce B‐ and N‐doped active sites while avoiding formation of B−N bonds, allowing electrocatalysts to exhibit excellent catalytic activities (Eonset=0.93 V, E1/2=0.79 V) and better stability (current density remained 93.3% after 12,000 s) comparable to commercial Pt/C (20 wt%). New ideas were provided by this work to massively produce the B and N co‐doped carbon electrocatalysts candidates for ORR.

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N‐Doped Graphene Supported on Metal‐Iron Carbide as a Catalyst for the Oxygen Reduction Reaction: Density Functional Theory Study

Cited by 22 publications

References 66 publications

How Do the Coadsorbates Affect the Oxygen Reduction Reaction Activity of Undoped and N-Doped Graphene Nanoribbon Edges? A Density Functional Theory Study

How Do the Coadsorbates Affect the Oxygen Reduction Reaction Activity of Undoped and N-Doped Graphene Nanoribbon Edges? A Density Functional Theory Study

A comprehensive review of MXenes as catalyst supports for the oxygen reduction reaction in fuel cells

B, N Co‐doped Nanocarbon Derived In Situ from Nanoboron Carbide as Electrocatalyst for Oxygen Reduction Reaction

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