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Computational Prediction of Graphdiyne-Supported Three-Atom single-cluster catalysts

CCS Chemistry 2023年第1期5卷 152-163页

作者： Jin-Cheng Liu Hai Xiao Xiao-Kun Zhao Nan-Nan Zhang Yuan Liu Deng-Hui Xing Xiaohu Yu Han-Shi Hu Jun Li Department of Chemistry Key Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of EducationTsinghua UniversityBeijing Department of Chemistry Southern University of Science and TechnologyShenzhenGuangdong Shaanxi Key Laboratory of Catalysis School of Chemical and Environment SciencesShaanxi University of TechnologyHanzhongShaanxi

While heterogeneous single-atom catalysts(SACs)have achieved great success in the past decade,their application is potentially limited by their simplistic single-atom active centers,which make single-cluster catalysts(SCCs)a natural extension in the domain of heterogeneous *** with precise numbers of atoms and structural configurations possess SAC merits,yet have greater potential for catalyzing complex reactions and/or bulky *** systematic quantum-chemical studies and computational screening,we report here the rational design of transition metal three-atom clusters anchored on graphdiyne(GDY)as a novel kind of stable SCC with great promise for efficient and atomically precise heterogenous *** investigating their structure and catalytic performance for the oxygen reduction reaction,the hydrogen evolution reaction,and the CO_(2)reduction reaction,we have provided theoretical guidelines for their potential applications as heterogeneous *** GDY-supported three-atom SCCs provide an ideal benchmark scaffold for rational design of atomically precise heterogeneous catalysts for industrially important chemical reactions.

关键词： single-cluster catalyst single-atom catalyst graphdiyne atomically precise heterogenous catalysis

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Unveiling the size effect of nitrogen-doped carbon-supported copper-based catalysts on nitrate-to-ammonia electroreduction

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Nano Research 2024年第4期17卷 2438-2443页

作者： Ran Li Taotao Gao Wenxi Qiu Minghao Xie Zhaoyu Jin Panpan Li College of Materials Science and Engineering Sichuan UniversityChengdu 610065China Institute for Advanced Study Chengdu UniversityChengdu 610106China Materials Science and Engineering Program and Walker Department of Mechanical Engineering The University of Texas at AustinAustinTexas 78712USA Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of ChinaChengdu 610054China

The electrocatalytic nitrate reduction reaction(NitRR)represents a promising approach toward achieving economically and environmentally sustainable ***,it remains a challenge to regulate the size effect of electrocatalysts to optimize the catalytic activity and ammonia ***,the Cu-based catalysts were tailored at the atomic level to exhibit a size gradient ranging from single-atom catalysts(SACs,0.15–0.35 nm)to single-cluster catalysts(SCCs,1.0–2.8 nm)and nanoparticles(NPs,20–30 nm),with the aim of studying the size effect for the NO_(3)^(-)-to-NH_(3) reduction ***,the Cu SCCs exhibit enhanced metal–substrate and metal–metal interactions by taking advantageous features of Cu SACs and Cu ***,Cu SCCs achieve exceptional electrocatalytic performance for the NitRR with a maximum Faradaic efficiency of ca.96%NH_(3)and the largest yield rate of ca.1.99 mg·h^(-1)·cm^(-2) at-0.5 V *** hydrogen electrode(RHE).The theoretical calculation further reveals the size effect and coordination environment on the high catalytic activity and selectivity for the *** work provides a promising various size-controlled design strategy for aerogel-based catalysts effectively applied in various electrocatalytic reactions.

关键词： nitrate electroreduction ammonia electrosynthesis size effect single-cluster catalyst

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Theoretical design of single-atom and single-cluster catalysts from a support perspective

Theoretical design of single-atom and single-cluster catalys...

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中国化学会第十九届全国催化学术会议

作者： Hai Xiao Jun Li Department of Chemistry Tsinghua University

＜正＞single-atom catalysts（SACs） and single-cluster catalysts（SCCs） are the new frontier of heterogeneous catalysis, which exhibit high activity, selectivity, stability, and atomic efficiency, as well as precise tunability. However, the lack of efficient methods for producing high-loading and high-purity SACs and SCCs hinders their industrial applications.

关键词： theoretical design of heterogeneous catalysts single-atom catalyst single-cluster catalyst catalyst support

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