Single-atom catalytic N2 fixation with integrated descriptors on a novel π-π conjugated graphitic carbon nitride (g-C13N15) platform obtained by self-doping design: Prediction of ultrahigh activity and desirable selectivity

Lu, Yali; Fang, Chunyao; Zhang, Qiang; Hu, Zongjin; Wu, Yanlei; Shi, Chenglong; Xu, Jingcheng; Li, Yuanrui

doi:10.1016/j.jpowsour.2023.234030

Journal of Power Sources

2024

DOI: 10.1016/j.jpowsour.2023.234030

|View full text |Cite

Single-atom catalytic N2 fixation with integrated descriptors on a novel π-π conjugated graphitic carbon nitride (g-C13N15) platform obtained by self-doping design: Prediction of ultrahigh activity and desirable selectivity

Yali Lu,

Chunyao Fang,

Qiang Zhang

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article4

Relationship

Self Cite0

Independent4

Authors

Journals

Cited by 4 publications

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Graphitic Carbon Nitride Supported Boron Quantum Dots: A Transition Metal Free Alternative for Di‐Nitrogen to Ammonia Reaction

Samudre,

Krishnamurty

2024

ChemPhysChem

View full text Add to dashboard Cite

Presently, a sustainable electrochemical Nitrogen Reduction Reaction (NRR) has been essentially found to be viable on transition metal‐based catalysts. However, metal free catalysts, being cost effective and non‐corrosive, present an ideal solution for a sustainable world. Herein, through a DFT based study, we demonstrate a metal free NRR catalysts, boron quantum dots with 13 atoms as a case study, and their chemically modified counterparts when anchored on graphitic carbon nitride (g‐C3N4) surface. The best catalyst among the studied, a silicon doped boron quantum dot with a cagelike structure, is found to favour the dinitrogen to ammonia reaction path way with a low liming potential and potential rate‐determining step (PDS) of ‐0.11 V and 0.27 eV, respectively. The present work demonstrates as to how boron quantum dots, which are reported to be experimentally synthesised, can be exploited for ammonia synthesis when supported on surface. These catalysts effectively suppress the HER, thus establishing its suitability as an ideal catalyst. The work also represents a futuristic pathway towards a metal free catalyst for NRR.

show abstract

Graphitic Carbon Nitride Supported Boron Quantum Dots: A Transition Metal Free Alternative for Di‐Nitrogen to Ammonia Reaction

Samudre,

Krishnamurty

2024

ChemPhysChem

View full text Add to dashboard Cite

show abstract

Single-, Double-, and Triple-atom Catalysts on PC6 for Nitrate Reduction to Ammonia: A Computational Screening

Huang,

Hu,

Liu

et al. 2024

Electrochimica Acta

View full text Add to dashboard Cite

Recent advances of structure-performance relationship and improvement methods of catalysts for photochemical and electrochemical reduction of nitrogen to green ammonia

Chen,

Guan,

Zhuang

et al. 2024

Fuel

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Single-atom catalytic N2 fixation with integrated descriptors on a novel π-π conjugated graphitic carbon nitride (g-C13N15) platform obtained by self-doping design: Prediction of ultrahigh activity and desirable selectivity

Cited by 4 publications

References 51 publications

Graphitic Carbon Nitride Supported Boron Quantum Dots: A Transition Metal Free Alternative for Di‐Nitrogen to Ammonia Reaction

Graphitic Carbon Nitride Supported Boron Quantum Dots: A Transition Metal Free Alternative for Di‐Nitrogen to Ammonia Reaction

Single-, Double-, and Triple-atom Catalysts on PC6 for Nitrate Reduction to Ammonia: A Computational Screening

Recent advances of structure-performance relationship and improvement methods of catalysts for photochemical and electrochemical reduction of nitrogen to green ammonia

Contact Info

Product

Resources

About