Design of non-transition-metal-doped nanoribbon catalysis to achieve efficient nitrogen fixation

Qu, Jiale; Feng, Xiang; Wang, Tianshuai; Li, Ziqi; Lin, Chao; Liu, Xiaopeng; Legut, Dominik; Zhang, Qianfan

doi:10.1039/d1ma00518a

Mater. Adv.

2021

DOI: 10.1039/d1ma00518a

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Design of non-transition-metal-doped nanoribbon catalysis to achieve efficient nitrogen fixation

Jiale Qu

Xiang Feng

Tianshuai Wang

et al.

Abstract: High percentage of N2 in the air can provide abundant nitrogen source for the ammonia industry. However, nitrogen fixation process still faces great challenges due to the stable nitrogen-nitrogen triple...

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Cited by 3 publications

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Coordination Number Regulation of Iron Single‐Atom Nanozyme for Enhancing H₂O₂ Activation and Selectively Eliminating Cephalosporin Antibiotics

Wang,

Zhang,

Guo

et al. 2024

Adv Funct Materials

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Nanozymes present promising alternatives to natural enzymes, but controlling nanozymes' performance and employing them for selectively removing antibiotics are extremely challenging. Employing theoretical calculations to design the coordination environments of mental and coordination atoms for directing single‐atom nanozymes synthesis emerges as a promising strategy to enhance their efficiency and selectivity in antibiotic elimination. In this study, the peroxidase‐like specificity of iron single‐atom nanozymes (FeSA‐Nx, x = 2,3, and 4) with specific Fe–N coordination numbers is demonstrated based on theoretical calculations. These calculations guide the synthesis of corresponding ultra‐thin FeSA‐Nx, achieving a high degree of consistency between theoretical predictions and experimental results. FeSA‐N3 with a Fe─N3 coordination number proves to be the most effective. The efficient electron transfer from Fe─N3 site to H2O2 reduces the free energy required for •OH generation. Quantitative structure‐activity relationship (QSAR) analysis reveals a strong positive correlation between degradation efficiency of cephalosporins and their electron‐donating capabilities (R2 = 0.820–0.929), realizing selectively eliminating cephalosporins. Integration FeSA‐N3 into ceramic membrane (FeSA‐N3/CM) improves hydrophilicity, achieving continuous and stable removal of cephalosporin. This study provides valuable insights into coordination number regulating nanozyme properties for selective antibiotics removal and offers novel perspectives for FeSA‐N3 application in integrated systems.

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Coordination Number Regulation of Iron Single‐Atom Nanozyme for Enhancing H₂O₂ Activation and Selectively Eliminating Cephalosporin Antibiotics

Wang,

Zhang,

Guo

et al. 2024

Adv Funct Materials

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Identification of ORR activity of random graphene-based systems using the general descriptor and predictive model equation

Kapse

Thapa

2023

Carbon

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Progress of Experimental and Computational Catalyst Design for Electrochemical Nitrogen Fixation

et al. 2022

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Large-scale ammonia synthesis via the electrochemical nitrogen reduction reaction (eNRR) under mild reaction conditions represents a green prospect for agriculture, industry, and energy. This bioinspired and carbon-free reaction has been proposed as an ideal alternative to the Haber–Bosch process. However, the yield and selectivity of the current eNRR have not met the requirements for industrialization. Mechanistic understanding and catalysts’ design are still long-term pursuits in this field, where theoretical simulations will have significant contributions. In this Review, we will start with the natural N2 fixation enzymes, the nitrogenases, followed by a summary of the key experimental eNRR performances on hundreds of recently reported catalysts, and we analyze the general trend and challenges before eNRR can significantly impact the ammonia industry. Then, we will systematically review the recent progress and contributions of computational studies in understanding the reaction mechanism and rational catalyst design for eNRR. The fundamental principles, reaction mechanisms, crucial theoretical criteria, modeling methods, and computationally predicted catalysts for eNRR are systematically summarized and discussed. Finally, we outline the current challenges and future opportunities for experimental and computational studies of electrochemical N2 reduction.

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Design of non-transition-metal-doped nanoribbon catalysis to achieve efficient nitrogen fixation

Abstract: High percentage of N2 in the air can provide abundant nitrogen source for the ammonia industry. However, nitrogen fixation process still faces great challenges due to the stable nitrogen-nitrogen triple...

Cited by 3 publications

References 68 publications

Coordination Number Regulation of Iron Single‐Atom Nanozyme for Enhancing H₂O₂ Activation and Selectively Eliminating Cephalosporin Antibiotics

Coordination Number Regulation of Iron Single‐Atom Nanozyme for Enhancing H₂O₂ Activation and Selectively Eliminating Cephalosporin Antibiotics

Identification of ORR activity of random graphene-based systems using the general descriptor and predictive model equation

Progress of Experimental and Computational Catalyst Design for Electrochemical Nitrogen Fixation

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Design of non-transition-metal-doped nanoribbon catalysis to achieve efficient nitrogen fixation

Abstract: High percentage of N2 in the air can provide abundant nitrogen source for the ammonia industry. However, nitrogen fixation process still faces great challenges due to the stable nitrogen-nitrogen triple...

Cited by 3 publications

References 68 publications

Coordination Number Regulation of Iron Single‐Atom Nanozyme for Enhancing H2O2 Activation and Selectively Eliminating Cephalosporin Antibiotics

Coordination Number Regulation of Iron Single‐Atom Nanozyme for Enhancing H2O2 Activation and Selectively Eliminating Cephalosporin Antibiotics

Identification of ORR activity of random graphene-based systems using the general descriptor and predictive model equation

Progress of Experimental and Computational Catalyst Design for Electrochemical Nitrogen Fixation

Contact Info

Product

Resources

About

Coordination Number Regulation of Iron Single‐Atom Nanozyme for Enhancing H₂O₂ Activation and Selectively Eliminating Cephalosporin Antibiotics

Coordination Number Regulation of Iron Single‐Atom Nanozyme for Enhancing H₂O₂ Activation and Selectively Eliminating Cephalosporin Antibiotics