Exploring the catalytic activity of graphene-based TM-NxC4-xsingle atom catalysts for the oxygen reduction reactionviadensity functional theory calculation

Du, Z.; Deng, Kuan; Kan, Erjun; Zhan, Cheng

doi:10.1039/d3cp01168b

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp01168b

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Exploring the catalytic activity of graphene-based TM-N_xC_4-xsingle atom catalysts for the oxygen reduction reactionviadensity functional theory calculation

Z. Du

Kuan Deng

Erjun Kan

et al.

Abstract: Electrocatalysts for oxygen reduction reaction (ORR) is extremely crucial for advanced energy conversion technologies, such as fuel cell battery. A promising ORR catalyst usually should have low overpotential, rich catalytic...

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Cited by 8 publications

References 52 publications

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Spontaneous‐Spin‐Polarized 2D π‐d Conjugated Frameworks Towards Enhanced Oxygen Evolution Kinetics

Lee,

Maeda,

Kuo

et al. 2024

Small

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Alternative strategies to design sustainable‐element‐based electrocatalysts enhancing oxygen evolution reaction (OER) kinetics are demanded to develop affordable yet high‐performance water‐electrolyzers for green hydrogen production. Here, it is demonstrated that the spontaneous‐spin‐polarized 2D π‐d conjugated framework comprising abundant elements of nickel and iron with a ratio of Ni:Fe = 1:4 with benzenehexathiol linker (BHT) can improve OER kinetics by its unique electronic property. Among the bimetallic NiFex:y‐BHTs with various ratios with Ni:Fe = x:y, the NiFe1:4‐BHT exhibits the highest OER activity. The NiFe1:4‐BHT shows a specific current density of 140 A g−1 at the overpotential of 350 mV. This performance is one of the best activities among state‐of‐the‐art non‐precious OER electrocatalysts and even comparable to that of the platinum‐group‐metals of RuO2 and IrO2. The density functional theory calculations uncover that introducing Ni into the homometallic Fe‐BHT (e.g., Ni:Fe = 0:1) can emerge a spontaneous‐spin‐polarized state. Thus, this material can achieve improved OER kinetics with spin‐polarization which previously required external magnetic fields. This work shows that a rational design of 2D π‐d conjugated frameworks can be a powerful strategy to synthesize promising electrocatalysts with abundant elements for a wide spectrum of next‐generation energy devices.

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Spontaneous‐Spin‐Polarized 2D π‐d Conjugated Frameworks Towards Enhanced Oxygen Evolution Kinetics

Lee,

Maeda,

Kuo

et al. 2024

Small

View full text Add to dashboard Cite

show abstract

Transition metal clusters with precise numbers of atoms anchored on graphdiyne as multifunctional electrocatalysts for OER/ORR/HER: a computational study

Liu,

et al. 2024

Rare Met.

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Research progress in graphene based single atom catalysts in recent years

Pan

El‐Khodary

Wang

et al. 2023

Fuel Processing Technology

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Exploring the catalytic activity of graphene-based TM-N_xC_4-xsingle atom catalysts for the oxygen reduction reactionviadensity functional theory calculation

Abstract: Electrocatalysts for oxygen reduction reaction (ORR) is extremely crucial for advanced energy conversion technologies, such as fuel cell battery. A promising ORR catalyst usually should have low overpotential, rich catalytic...

Cited by 8 publications

References 52 publications

Spontaneous‐Spin‐Polarized 2D π‐d Conjugated Frameworks Towards Enhanced Oxygen Evolution Kinetics

Spontaneous‐Spin‐Polarized 2D π‐d Conjugated Frameworks Towards Enhanced Oxygen Evolution Kinetics

Transition metal clusters with precise numbers of atoms anchored on graphdiyne as multifunctional electrocatalysts for OER/ORR/HER: a computational study

Research progress in graphene based single atom catalysts in recent years

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