Identifying Iron–Nitrogen/Carbon Active Structures for Oxygen Reduction Reaction under the Effect of Electrode Potential

Mao, Kun; Yang, Lijun; Wang, Xizhang; Wu, Qiang; Hu, Zheng

doi:10.1021/acs.jpclett.0c00428

Cited by 39 publications

(35 citation statements)

References 37 publications

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“…We found that the biggest bending angle of 13° appears on Ti@N 3 ‐GR materials and most other structures keep a planar structure (shown in Figure S1). This is very different from the previous reports where significant bending trends could be caused by temperature, adsorption, doping and pressure [4,6b,8a,14] …”

Section: Introductioncontrasting

confidence: 93%

Tunable Electric and Magnetic Properties of Transition Metal@N_xC_y‐Graphene Materials by Different Metal and Defect Types

Zhang

Liu

Tao

et al. 2021

Chemistry An Asian Journal

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Transition metal@NxCy‐graphene (TM@NxCy‐GR) materials have been widely used as redox reaction catalysts in the field of fuel cells due to their low cost and high performance. In the present work, we systematically investigate the effect of different metal and defect types on the electro‐magnetic properties of TM@NxCy‐GR materials using first principles calculations. Our simulations show that TM@N3‐GR (the minimum defect size) and TM@N7‐GR (the maximum defect size) materials always possess metallic property regardless the metal type. However, doping different TM can regulate the medium defects (TM@N2C2‐GR‐I and TM@N2C2‐GR‐II) among metallicity, half‐metallicity and semi‐conductivity. In addition, we found that different TM and defect type largely affects the magnetic moment. The spin density and projected density of state calculations show that the net charges of the defect structure are mainly located near the hole, and the magnetic regulation comes from the coupling of TM‐d orbital with carbon (nitrogen)‐s(p) orbitals. The present study provides abundant valuable information for the TM@NxCy‐GR materials designs and applicants in the future.

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Section: Introductioncontrasting

confidence: 93%

Tunable Electric and Magnetic Properties of Transition Metal@N_xC_y‐Graphene Materials by Different Metal and Defect Types

Zhang

Liu

Tao

et al. 2021

Chemistry An Asian Journal

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“…[ 49 ] The charge‐ and solvation‐induced energy difference in the potential limiting step is rather small (0.15 eV), which is similar to those found in 3D materials, [ 50 ] but is lower than the commonly studied 2D monoatomic systems (e.g., graphene). [ 51 ] Thus, such effects appear to strongly depend on the thickness of 2D structures, and do not affect much to the materials studied in this work due to their relatively high thickness.…”

Section: Resultsmentioning

confidence: 96%

Establishing a Theoretical Landscape for Identifying Basal Plane Active 2D Metal Borides (MBenes) toward Nitrogen Electroreduction

Guo

Lin

et al. 2020

Adv Funct Materials

124

114

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To achieve efficient ammonia synthesis via electrochemical nitrogen reduction reaction (NRR), a qualified catalyst should have both high specific activity and large active surface area. However, integrating these two merits into one single material remains a big challenge due to the difficulty in balancing multiple reaction intermediates. Here, it is demonstrated that the boron‐analogues of MXenes, namely “MBenes”, could cope with the challenge and achieve the high activity and large reaction region simultaneously toward NRR. Using extensive density functional theory computations and taking 16 MBenes as representatives, it is identified that seven MBenes (CrB, MoB, WB, Mo2B, V3B4, CrMnB2, and CrFeB2) not only have intrinsic basal plane activity for NRR with limiting potentials ranging from −0.22 to −0.82 V, but also possess superior capability of suppressing the competitive hydrogen evolution reaction. Particularly, different from the MXenes whose surface oxidation may block the active sites, once oxidized, these MBenes can catalyze NRR via the self‐activating process, reducing O*/OH* into H2O* under reaction conditions, and favoring the N2 electroreduction. As a result, the exceptional activity and selectivity, high active area (≈1019 m−2), and antioxidation nature render these MBenes as pH‐universal catalysts for NH3 production without introducing any dopants and defects.

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“…As up to several different Fe-N x structures have been reported and each of them can result in different catalytic performance, it is essential to determine local structure of the Fe-N x structures. [9] Building optimized structure and simulating the X-ray @NCS-A, bottom EDS mapping results of Fe 2+ @NCS-A, b) top HAADF-STEM image of Fe 3+ @NCS-A, bottom EDS mapping results of Fe 3+ @NCS-A, c) XPS survey of Fe 2+ @NCS-A and Fe 3+ @NCS-A, and d) the iron content of Fe 2+ @NCS-A and Fe 3+ @NCS-A from ICP-MS, XPS, and TEM-EDS.…”

Section: Resultsmentioning

confidence: 99%

Iron, Nitrogen Co‐Doped Carbon Spheres as Low Cost, Scalable Electrocatalysts for the Oxygen Reduction Reaction

Feng

Cai

Magliocca

et al. 2021

Adv Funct Materials

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Atomically dispersed transition metal-nitrogen-carbon catalysts are emerging as low-cost electrocatalysts for the oxygen reduction reaction in fuel cells. However, a cost-effective and scalable synthesis strategy for these catalysts is still required, as well as a greater understanding of their mechanisms. Herein, iron, nitrogen co-doped carbon spheres (Fe@NCS) have been prepared via hydrothermal carbonization and high-temperature post carbonization. It is determined that FeN 4 is the main form of iron existing in the obtained Fe@ NCS. Two different precursors containing Fe 2+ and Fe 3+ are compared. Both chemical and structural differences have been observed in catalysts starting from Fe 2+ and Fe 3+ precursors. Fe 2+ @NCS-A (starting with Fe 2+ precursor) shows better catalytic activity for the oxygen reduction reaction. This catalyst is studied in an anion exchange membrane fuel cell. The high open-circuit voltage demonstrates the potential approach for developing high-performance, low-cost fuel cell catalysts.

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Identifying Iron–Nitrogen/Carbon Active Structures for Oxygen Reduction Reaction under the Effect of Electrode Potential

Cited by 39 publications

References 37 publications

Tunable Electric and Magnetic Properties of Transition Metal@N_xC_y‐Graphene Materials by Different Metal and Defect Types

Tunable Electric and Magnetic Properties of Transition Metal@N_xC_y‐Graphene Materials by Different Metal and Defect Types

Establishing a Theoretical Landscape for Identifying Basal Plane Active 2D Metal Borides (MBenes) toward Nitrogen Electroreduction

Iron, Nitrogen Co‐Doped Carbon Spheres as Low Cost, Scalable Electrocatalysts for the Oxygen Reduction Reaction

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Identifying Iron–Nitrogen/Carbon Active Structures for Oxygen Reduction Reaction under the Effect of Electrode Potential

Cited by 39 publications

References 37 publications

Tunable Electric and Magnetic Properties of Transition Metal@NxCy‐Graphene Materials by Different Metal and Defect Types

Tunable Electric and Magnetic Properties of Transition Metal@NxCy‐Graphene Materials by Different Metal and Defect Types

Establishing a Theoretical Landscape for Identifying Basal Plane Active 2D Metal Borides (MBenes) toward Nitrogen Electroreduction

Iron, Nitrogen Co‐Doped Carbon Spheres as Low Cost, Scalable Electrocatalysts for the Oxygen Reduction Reaction

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Product

Resources

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Tunable Electric and Magnetic Properties of Transition Metal@N_xC_y‐Graphene Materials by Different Metal and Defect Types

Tunable Electric and Magnetic Properties of Transition Metal@N_xC_y‐Graphene Materials by Different Metal and Defect Types