DFT Study of the Oxygen Reduction Reaction on Carbon-Coated Iron and Iron Carbide

Reda, Mateusz; Hansen, Heine Anton; Vegge, Tejs

doi:10.1021/acscatal.8b02167

Cited by 53 publications

(56 citation statements)

References 56 publications

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“…For the encapsulated Fe‐based catalyst, the roles of the Fe and Fe 3 C phases in the catalytic activity has been questioned as the inner nanoparticles are a mixture of several phases, that is, Fe and Fe 3 C . The Fe 3 C phase is more efficient in the activation of the outer graphite layers toward the ORR than the Fe phase, which has been confirmed consistently by using both experiments and a theoretical study . Moreover, N‐doping in the graphitic layer has been shown to enhance the ORR activity of the Fe‐based catalyst …”

Section: Introductionsupporting

confidence: 64%

“…The scaling relation between Δ G (*OOH) and Δ G (*OH) is close to that reported previously for the carbon‐coated iron and iron carbide system reported by Reda et al., which is Δ G (*OOH)=Δ G (*OH)+3.4 . The slope of two of the Δ G (*O) versus Δ G (*OH) curve and the slope of one of the Δ G (*OOH) versus Δ G (*OH) curves relates to the bond order of *O, *OOH, and *OH intermediate with the catalyst surface.…”

Section: Resultsmentioning

confidence: 56%

“…The unit cell of the NG/Fe 3 C heterostructure has been prepared by Reda et al . and consists of seven atomic layers of Fe 3 C(0 1 0) slab (6.8 Å) overlayered by N‐doped graphene with surface cell dimensions of (6.52, 0.00)×(0.93, 6.45) Å.…”

Section: Resultsmentioning

confidence: 99%

“…Optimized structures of the single water layer were prepared by Reda et al . by using the minima hopping algorithm implemented in ASE, and the number of water molecules was sufficient to reproduce the solvation effect on the N‐doped graphene as well as on the NG/Fe 3 C …”

Section: Resultsmentioning

confidence: 99%

“…The Fe 3 C phase is more efficient in the activation of the outer graphite layers toward the ORR than the Fe phase, which has been confirmed consistently by using both experiments and a theoretical study . Moreover, N‐doping in the graphitic layer has been shown to enhance the ORR activity of the Fe‐based catalyst …”

Section: Introductionmentioning

confidence: 99%

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

Patniboon

Hansen

2020

ChemSusChem

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The development of an efficient electrocatalyst for the oxygen reduction reaction (ORR) is essential for the commercialization of fuel‐cell technologies. Iron carbide encapsulated in N‐doped graphene (NG/Fe3C) has been recognized recently as a promising ORR catalyst. In this study, the stability and catalytic activity of N‐doped graphene supported on metal–iron carbide (NG/M_Fe3C) toward the ORR are investigated by using DFT calculations. The NG/M_Fe3C heterostructure is modeled by substituting Fe atoms in the Fe3C substrate near the NG/Fe3C interface by metal atoms M (M=Cr–Mn, Co–Zn, Nb–Mo, Ta–W). The calculations show that the introduction of the metal atoms M alters the work function of the overlayer N‐doped graphene, which is found to correlate with the binding strength of the ORR intermediates. The introduction of Ni or Co atoms at the interface improves the ORR activity of the NG/Fe3C and stabilizes the heterostructure. The ORR activity increases as the concentration of Ni or Co atoms near the interface increases, and the stable heterostructure is available in a wide range of substituted concentrations. These results suggest approaches to improve the ORR activity of NG/Fe3C catalysts.

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Section: Introductionsupporting

confidence: 64%

Section: Resultsmentioning

confidence: 56%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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

Patniboon

Hansen

2020

ChemSusChem

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Opportunities and Challenges in Precise Synthesis of Transition Metal Single‐Atom Supported by 2D Materials as Catalysts toward Oxygen Reduction Reaction

Niu

et al. 2021

Adv Funct Materials

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Transition metal single-atom catalysts (SACs) are currently a hot area of research in the field of electrocatalytic oxygen reduction reaction (ORR). In this review, the recent advances in transition metal single-atom supported by 2D materials as catalysts for ORR with high performance are reported. Due to their large surface area, uniformly exposed lattice plane, and adjustable electronic state, 2D materials are ideal supporting materials for exploring ORR active sites and surface reactions. The rational design principles and synthetic strategies of transition metal SACs supported by 2D materials are systematically introduced while the identification of active sites, their possible catalytic mechanisms as well as the perspectives on the future of transition metal SACs supported by 2D materials for ORR applications are discussed. Finally, according to the current development trend of ORR catalysts, the future opportunities and challenges of transition metal SACs supported by 2D materials are summarized.

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Coordination Engineering of Single‐Atom Catalysts for the Oxygen Reduction Reaction: A Review

Zhang

Yang

Liu

2020

Advanced Energy Materials

274

185

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Future renewable energy supplies and a sustainable environment rely on many important catalytic processes. Single‐atom catalysts (SACs) are attractive because of their maximum atom utilization efficiency, tunable electronic structures, and outstanding catalytic performance. Of particular note, transition‐metal SACs exhibit excellent catalytic activity and selectivity for the oxygen reduction reaction (ORR)—an important half reaction in fuel cells and metal–air batteries as well as for portable hydrogen peroxide (H2O2) production. Although considerable efforts have been made on the synthesis of SACs for ORR, the regulation of the coordination environments of SACs and thus the electronic structures still pose a big challenge. In this review, strategies for manipulating the coordination environments of SACs are classified into three categories, including regulation of the center metal atoms, manipulation of the surrounding environment connecting to the center metal atom, and modification of the geometric configuration of the support. Finally, some issues regarding the future development of SACs for ORR are raised and possible solutions are proposed.

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DFT Study of the Oxygen Reduction Reaction on Carbon-Coated Iron and Iron Carbide

Cited by 53 publications

References 56 publications

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

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

Opportunities and Challenges in Precise Synthesis of Transition Metal Single‐Atom Supported by 2D Materials as Catalysts toward Oxygen Reduction Reaction

Coordination Engineering of Single‐Atom Catalysts for the Oxygen Reduction Reaction: A Review

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