The synergetic effect of an aqua ligand and metal site on the performance of single-atom catalysts in H<sub>2</sub>O<sub>2</sub>synthesis: a density functional theory study

Zhu, X.; Zhang, Wei; Xia, Qian; Hu, Anfu; Jiang, Jian; Fang, Qiaojun; Zhuang, Gui‐Lin

doi:10.1039/d1cp05342f

Cited by 2 publications

(2 citation statements)

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“…This one-layer water model applied to investigate the water effect on the stability of adsorbed OH for low OH coverage during ORR calculation has also been reported by Nørskov and co-workers . In addition, several recent studies have also applied this method to investigate the effect of water on catalysis. , …”

Section: Resultsmentioning

confidence: 63%

“…25 In addition, several recent studies have also applied this method to investigate the effect of water on catalysis. 36,37 Then, the potential-dependent free-energy diagrams for ORR over FeN 4 at a series of applied potentials U (U = 0, 0.6, 0.8, 1.0, and 1.23 V) were calculated and are shown in Figure 3a. To be more consistent with the experimental conditions, explicit H 2 O molecules near FeN 4 are considered for DFT studies on all reaction intermediates.…”

Section: ■ Methodsmentioning

confidence: 99%

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Potential-Dependent Oxygen Reduction on FeN₄ under Explicit Solvation Environment

Qin

Li²,

et al. 2023

J. Phys. Chem. C

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Atomically dispersed FeN 4 catalysts have been considered promising materials to replace the expensive Pt-based catalysts for oxygen reduction reaction (ORR), the development of which requires a fundamental understanding of the mechanism underlying their catalytic activity. Herein, we simulate the potentialdependent ORR process via density functional theory calculations and find that the O 2 adsorption step becomes the rate-determining step (RDS) at slightly higher applied voltages and the onset potential is 0.8 V, which is because the substrate (*) and *OH intermediates are stabilized at constant potential states (CPS), yet the O 2 adsorption becomes thermodynamically unfavorable compared to that at neutral charge states (NCS). The weakened O 2 adsorption is attributed to the adjusted Fermi level at CPS that broadens the density of state distribution of the Fe 3d orbital. The determined RDS and the onset potential of ORR over FeN 4 by performing potential-dependent simulations agree well with experimental findings, which improves the understanding of the ORR catalytic activity at applied potentials.

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Section: Resultsmentioning

confidence: 63%

Section: ■ Methodsmentioning

confidence: 99%

Potential-Dependent Oxygen Reduction on FeN₄ under Explicit Solvation Environment

Qin

Li²,

et al. 2023

J. Phys. Chem. C

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Coordination environment manipulation of single atom catalysts: Regulation strategies, characterization techniques and applications

Zhang,

Zhao,

Huang

et al. 2024

Coordination Chemistry Reviews

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The synergetic effect of an aqua ligand and metal site on the performance of single-atom catalysts in H₂O₂synthesis: a density functional theory study

Abstract: To study the effect of coordination field on catalytic property is critical for rational design of outstanding electrocatalyst for H2O2 synthesis. Herein, via density functional theory calculations, we built an...

Cited by 2 publications

References 42 publications

Potential-Dependent Oxygen Reduction on FeN₄ under Explicit Solvation Environment

Potential-Dependent Oxygen Reduction on FeN₄ under Explicit Solvation Environment

Coordination environment manipulation of single atom catalysts: Regulation strategies, characterization techniques and applications

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The synergetic effect of an aqua ligand and metal site on the performance of single-atom catalysts in H2O2synthesis: a density functional theory study

Abstract: To study the effect of coordination field on catalytic property is critical for rational design of outstanding electrocatalyst for H2O2 synthesis. Herein, via density functional theory calculations, we built an...

Cited by 2 publications

References 42 publications

Potential-Dependent Oxygen Reduction on FeN4 under Explicit Solvation Environment

Potential-Dependent Oxygen Reduction on FeN4 under Explicit Solvation Environment

Coordination environment manipulation of single atom catalysts: Regulation strategies, characterization techniques and applications

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The synergetic effect of an aqua ligand and metal site on the performance of single-atom catalysts in H₂O₂synthesis: a density functional theory study

Potential-Dependent Oxygen Reduction on FeN₄ under Explicit Solvation Environment

Potential-Dependent Oxygen Reduction on FeN₄ under Explicit Solvation Environment