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Tuning the interfacial reaction environment via pH-dependent and induced ions to understand c–n bonds coupling performance in nO3- integrated cO2 reduction to carbon and nitrogen compounds over dual cu-based n-doped carbon catalyst

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Journal of Energy chemistry 2025年第1期100卷 273-285页

作者： Tianhang Zhou chen Shen Zhenghao Wu Xingying Lan Yi Xiao college of carbon neutrality Future Technology State Key Laboratory of Heavy Oil Processing China University of Petroleum (Beijing) Institute of Materials Science TU Darmstadt Department of chemistry Xi'an Jiaotong-Liverpool University Department of Mechanical and Mechatronics Engineering and Waterloo Institute of Nanotechnology University of Waterloo Waterloo

Dual atomic catalysts （DAc）,particularly copper （cu2）-based nitrogen （n） doped graphene,show great potential to effectively convert cO2and nitrate （nO3-） into important industrial chemicals such as ethylene,glycol,acetamide,and urea through an efficient catalytical process that involves c–c and c–n ***,the origin of the coupling activity remained unclear,which substantially hinders the rational design of cu-based catalysts for the n-integrated cO2reduction reaction （cO2RR）.To address this challenge,this work performed advanced density functional theory calculations incorporating explicit solvation based on a cu2-based n-doped carbon (cu2n6c10) catalyst for *** calculations are aimed to gain insight into the reaction mechanisms for the synthesis of ethylene,acetamide,and urea via coupling in the interfacial reaction *** to the sluggishness of cO2,the formation of a solvation electric layer by anions （F-,cl-,Br-,and I-） and cations (na+,Mg2+,K+,and ca2+) leads to electron transfer towards the cu *** process significantly accelerates the reduction of *** results reveal that*cO intermediates play a pivotal role in n-integrated ***,the cu2-based n-doped carbon catalyst examined in this study has demonstrated the most potential for c–n coupling to *** findings reveal that through the process of a condensation reaction between*cO and nH2OH for urea synthesis,*nO3-is reduced to*nH3,and*cO2to*ccO at dual cu atom *** dual-site reduction facilitates the synthesis of acetamide through a nucleophilic reaction between nH3and the ketene ***,we found that the I-and Mg2+ions,influenced by pH,were highly effective for acetamide and ammonia synthesis,except when F-and ca2+were ***,the mechanisms of c–n bond formation were investigated via ab-initio molecular dynamics simulations,and we found that adjusting the micro-environment can change the dominant side reaction,shift

关键词： pH-dependent micro-environments c–n coupling Dual cu-based nitrogen carbon catalysts Explicit solvation model Ion stabilizer AIMD

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Recent advances in electrocatalytic conversion of nitrates into high-value products

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Journal of Energy chemistry 2024年第12期99卷 50-65页

作者： Yuhao Qian Jiabao Lv Xuting Liu Zhifu Qi Angjian Wu State Key Laboratory of clean Energy Utilization Zhejiang UniversityHangzhou 30027ZhejiangChina Baima Lake Laboratory.Hangzhou 310053 ZhejiangChina

The electrocatalytic nitrate reduction reaction (nO_(3)RR) powered by renewable energy offers a promising approach for simultaneously reutilization of nitrate and synthesizing high-value ***,theoretical understanding of reaction mechanism was relative illusive,which is indispensable to rationally design of efficient ***,tuning the reaction microenvironment along with the scale-up device development is essential to promote the industrial deployment of electrocatalytic nitrate conversion,while relative research was *** this regard,recent advances in ammonia synthesis are firstly summarized,including the identification of active sites,exploration of the underlying reaction mechanisms,electrolyzer design and technical-economic ***,electrocatalytic c–n coupling based on nO_(3)RR to produce higher-value products such as urea and amino acids are also reviewed,to extend the application potential and economic ***,we highlight the existing challenges and the demand of future research for nO_(3)*** review anticipates to provide insights into synthesis of high-value products via nO_(3)RR,bridging the gap from laboratory research to industrial fabrication.

关键词： nitrate reduction reaction Electrocatalysis Ammonia synthesis c–n coupling

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copper-catalyzed amination of phenylboronic acids with benzofurazan 1-oxides

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chinese Journal of catalysis 2017年第11期38卷 1842-1850页

作者： Manman Wang Yunyun Li Fen Wang Xingwei Li Henan Key Laboratory of Organic Functional Molecule and Drug Innovation Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals School of Chemistry and Chemical Engineering Henan Normal University Xinxiang 453007 Henan China Dalian Institute of chemical Physics Chinese Academy of Sciences Dalian 116023 Liaoning China

cucl/Phen can catalyze the c–n coupling between arylboronic acid and benzofurazan1‐*** reaction occurred under mild and redox‐neutral conditions with benzofurazan1‐oxide as an aminating reagent via ring scission,l... 详细信息

关键词： c–n coupling Arylboronic acid Benzofurazan 1‐oxide Redox‐neutral Bifunctional

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