High-performance screening of carbon-nitride single-atom catalysts for oxygen electrode reaction in rechargeable metal–air batteries

Li, Yahui; Feng, Yingjie; Zheng, Desheng; Zhao, Xiuyun; Zhou, Yue; Fu, Xiaoyue; Chen, Xin

doi:10.1016/j.cej.2023.146753

Cited by 20 publications

(3 citation statements)

References 47 publications

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“…16–18 This might be due to the electronic structure of Pt-based alloys being different from that of pure Pt, resulting in significant changes in how reactants and catalysts bond together and thereby improving ORR activity. Alternatively, materials derived from metal–organic frameworks (MOFs), offering large specific surface areas and different pore sizes, 19–21 as well as single-atom catalysts with tunable electronic structures, 22–28 are promising for further exploration of ORR electrocatalysis.…”

Section: Introductionmentioning

confidence: 99%

First-principles studies of enhanced oxygen reduction reactions on graphene- and nitrogen-doped graphene-coated platinum surfaces

Nam,

Phung,

Choeichom

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

First-principles studies of enhanced oxygen reduction reactions on graphene- and nitrogen-doped graphene-coated platinum surfaces

Nam,

Phung,

Choeichom

et al. 2024

Phys. Chem. Chem. Phys.

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“…4 However, the sluggish kinetics and high reaction barriers of the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) at the air electrode are the main reasons for the unsatisfactory performance of zinc-air batteries. 5,6 Accordingly, electrocatalysts are needed to promote the ORR and the OER kinetics. Noble metal catalysts, such as Pt and Pt-based catalysts and RuO 2 and IrO 2 catalysts for OER, exhibit excellent catalytic activity.…”

Section: Introductionmentioning

confidence: 99%

“…Noble metal catalysts, such as Pt and Pt-based catalysts and RuO 2 and IrO 2 catalysts for OER, exhibit excellent catalytic activity. 5,7 However, these noble metal catalysts have monofunctional catalytic activity, meaning that one catalyst shows high catalytic activity for ORR, whereas it possesses unsatisfactory catalytic activity for OER. 8 Additionally, the high cost, scarcity of resources, and susceptibility to poisoning of noble metal catalysts restrict their widespread application.…”

Section: Introductionmentioning

confidence: 99%

Designing Highly Efficient Electrocatalyst for ORR and OER Based on Nb₂CO₂ MXene: The Role of Transition Metals and N-Doping Content

Dai,

Li,

et al. 2024

Langmuir

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Finding efficient and stable electrocatalysts for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is imperative for advancing zinc-air batteries. Herein, the effect of transition metal anchored on Nb 2 CO 2 with different N content to form TM-N x -Nb 2 CO 2 on the catalytic activity of ORR and OER is investigated by density functional theory. Among all the designed TM-N x -Nb 2 CO 2 , Pt-N 12.50% -Nb 2 CO 2 , Pt-N 37.50% -Nb 2 CO 2 , Pt-N 50.00% -Nb 2 CO 2 , Pd-N 68.75% -Nb 2 CO 2 , and Pd-N 100% -Nb 2 CO 2 are excellent ORR electrocatalysts with η ORR values of 0.38, 0.36, 0.38, 0.38, and 0.34 V, respectively. Rh-Nb 2 CO 2 , Rh-N 12.50% -Nb 2 CO 2 , Rh-N 31.25% -Nb 2 CO 2 , Rh-N 37.50% -Nb 2 CO 2 , Rh-N 50.00% -Nb 2 CO 2 , Pt-N 50.00% -Nb 2 CO 2 , Rh-N 68.75% -Nb 2 CO 2 , and Rh-N 81.25% -Nb 2 CO 2 are excellent OER electrocatalysts with η OER values of 0.33, 0.37, 0.34, 0.36, 0.37, 0.34, 0.38, and 0.33 V, respectively. Notably, Rh-Nb 2 CO 2 and Pt-N 50.00% -Nb 2 CO 2 exhibit outstanding ORR and OER bifunctional catalytic activity with potential gap values of 0.80 and 0.72 V, respectively, which are higher than the activities of most reported bifunctional catalysts. Furthermore, electronic structure analysis indicates that the moderate adsorption strength of oxygen-containing intermediates on active centers is crucial for achieving highly active bifunctional catalysts for ORR and OER. This study provides a strategy for the design of novel ORR and OER catalysts using 2D MXene materials.

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Engineering the Active Sites of MOF‐derived Catalysts: From Oxygen Activation to Activate Metal‐Air Batteries^†

Chen,

Mu,

Zhou

et al. 2024

Chin. J. Chem.

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Comprehensive SummaryThe electrochemical processes of oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) play a crucial role in various energy storage and conversion systems. However, the inherently slow kinetics of reversible oxygen reactions present an urgent demand for the development of efficient oxygen electrocatalysts. Recently, metal‐organic framework (MOF) derivatives have attracted extensive attention in electrocatalysis research due to their unique porous structure, abundant active sites, and tunable structural properties. Especially, the optimization of the electronic structure of active sites in MOF derivatives has been proven as an effective strategy to enhance the catalytic activity. In this review, we provide an overview of the electronic structure optimization strategies for active sites in MOF derivatives as advanced catalysts in various O—O bond activation reactions, including the construction of synergistic effects between multiple sites, the development of heterogeneous interfaces, the utilization of metal support interactions, and the precise modulation of organic ligands surrounding catalytic active sites at the atomic level. Furthermore, this review offers theoretical insights into the oxygen activation and catalytic mechanisms of MOF derivatives, as well as the identification of active sites. Finally, the potential challenges and prospects of MOF derivatives in electrocatalysis are discussed. This review contributes to the understanding and advancement of efficient oxygen electrocatalysis in energy systems. Key Scientists

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High-performance screening of carbon-nitride single-atom catalysts for oxygen electrode reaction in rechargeable metal–air batteries

Cited by 20 publications

References 47 publications

First-principles studies of enhanced oxygen reduction reactions on graphene- and nitrogen-doped graphene-coated platinum surfaces

First-principles studies of enhanced oxygen reduction reactions on graphene- and nitrogen-doped graphene-coated platinum surfaces

Designing Highly Efficient Electrocatalyst for ORR and OER Based on Nb₂CO₂ MXene: The Role of Transition Metals and N-Doping Content

Engineering the Active Sites of MOF‐derived Catalysts: From Oxygen Activation to Activate Metal‐Air Batteries^†

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High-performance screening of carbon-nitride single-atom catalysts for oxygen electrode reaction in rechargeable metal–air batteries

Cited by 20 publications

References 47 publications

First-principles studies of enhanced oxygen reduction reactions on graphene- and nitrogen-doped graphene-coated platinum surfaces

First-principles studies of enhanced oxygen reduction reactions on graphene- and nitrogen-doped graphene-coated platinum surfaces

Designing Highly Efficient Electrocatalyst for ORR and OER Based on Nb2CO2 MXene: The Role of Transition Metals and N-Doping Content

Engineering the Active Sites of MOF‐derived Catalysts: From Oxygen Activation to Activate Metal‐Air Batteries†

Contact Info

Product

Resources

About

Designing Highly Efficient Electrocatalyst for ORR and OER Based on Nb₂CO₂ MXene: The Role of Transition Metals and N-Doping Content

Engineering the Active Sites of MOF‐derived Catalysts: From Oxygen Activation to Activate Metal‐Air Batteries^†