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Sp/sp^(2)carbon ratio-driven high-throughput screening of electrocatalytic nitrogen reduction performance on transition metal single-atom catalysts

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Rare Metals 2024年第11期43卷 5781-5791页

作者： Ze-Xiang Yin Yu-Dan Li Yu-Huan Ye Yuan Liu Mian-Feng Li Zi-Jun Yang Xue-Rong Zheng Hao-Zhi Wang Yang Wang Yi-Da Deng State Key Laboratory of Marine Resource Utilization in South China Sea School of Materials Science and EngineeringHainan UniversityHaikou 570100China School of Materials Science and Engineering Tianjin Key Laboratory of Composite and Functional MaterialsKey Laboratory of Advanced Ceramics and Machining Technology(Ministry of Education)Tianjin UniversityTianjin 300072China

Single-atom catalysts(SACs)have been widely utilized in electrochemical nitrogen reduction reactions(NRR)due to their high atomic utilization and *** to the unique sp/sp^(2)co-hybridization,graphyne materials can offer stable adsorption sites for single metal *** investigate the influence of the sp/sp^(2)hybrid carbon ratio on the electrocatalytic NRR performance of graphyne,a high-throughput screening of 81 catalysts,with27 transition metals loaded on graphyne(GY1),graphdiyne(GY2),and graphtriyne(GY3),was conducted using firstprinciples *** results of the screening revealed that Ti@GY3 exhibits the lowest energy barrier for the rate-determining step(0.32 eV)in ***,to explore the impact of different sp/sp^(2)-hybridized carbon ratios on the catalytic activity of SACs,the mechanism of nitrogen(N_(2))adsorption,activation,and the comprehensive pathway of NRR on Ti@GY1,Ti@GY2,and Ti@GY3 was systematically *** was found that the ratio of sp/sp^(2)-hybridized carbon can significantly modulate the d-band center of the metal,thus affecting the energy barrier of the rate-determining step in NRR,decreasing from Ti@GY1(0.59 eV)to Ti@GY2(0.49 eV);and further to Ti@GY3(0.32 eV).Additionally,the Hall conductance was found to increase with the bias voltage in the range of 0.4-1 V,as calculated by Nanodcal software,demonstrating an improvement in the conductivity of the *** summary,this work provides theoretical guidance for modulating the electrocatalytic nitrogen reduction activity of SACs by varying the ratio of sp/sp^(2)hybrid carbon,with Ti@GY3 showing potential as an excellent NRR catalyst.

关键词： nitrogen reduction reactions Single-atom catalysts Graphyne Ratio of sp/sp^(2)hybrid carbon High-throughput screening

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Nanoengineering Metal–Organic Frameworks and Derivatives for Electrosynthesis of Ammonia

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Nano-Micro Letters 2023年第11期15卷 205-240页

作者： Daming Feng Lixue Zhou Timothy J.White Anthony K.Cheetham Tianyi Ma Fengxia Wei College of Chemistry Liaoning UniversityShenyang 110036People’s Republic of China School of Materials Science and Engineering Nanyang Technological University50 Nanyang AvenueSingapore 639798Singapore Materials Research Laboratory University of CaliforniaSanta BarbaraCA 93106USA School of Science RMIT UniversityMelbourneVIC 3000Australia Institute of Materials Research and Engineering(IMRE) Agency for ScienceTechnology and Research(A^(*)STAR)2 Fusionopolis WayInnovis 08‑03Singapore 138634Singapore

Electrocatalytic synthesis under mild conditions has become increasingly important as one of the practical alternatives for industrial applications,especially for the green ammonia(NH_(3))industry.A properly engineered electrocatalyst plays a vital role in the realization of superior catalytic *** various types of promising nanomaterials,metal–organic frameworks(MOFs)are competitive candidates for developing efficient electrocatalytic NH_(3) synthesis from simple nitrogen-containing molecules or ions,such as N_(2) and NO_(3)^(−).In this review,recent advances in the development of electrocatalysts derived from MOFs for the electrosynthesis of NH_(3) are collected,categorized,and discussed,including their application in the N_(2) reduction reaction(NRR)and the NO_(3)^(−)reduction reaction(NO3RR).Firstly,the fundamental principles are illustrated,such as plausible mechanisms of NH_(3) generation from N_(2) and NO_(3)^(−),the apparatus of corresponding electrocatalysis,parameters for evaluation of reaction efficiency,and detection methods of yielding NH_(3).Then,the electrocatalysts for NRR processes are discussed in detail,including pristine MOFs,MOF-hybrids,MOF-derived N-doped porous carbons,single atomic catalysts from pyrolysis of MOFs,and other MOF-related ***,MOF-related NO3RR processes are also listed and ***,the existing challenges and prospects for the rational design and fabrication of electrocatalysts from MOFs for electrochemical NH_(3) synthesis are presented,such as the evolution of investigation methods with artificial intelligence,innovation in synthetic methods of MOF-related catalysts,advancement of characterization techniques,and extended electrocatalytic reactions.

关键词： Metal–organic frameworks Electrosynthesis of ammonia nitrogen reduction reactions Nitrate reduction reactions

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