首页|Computational Prediction of Graphdiyne-Supported Three-Atom Single-Cluster Catalysts

Computational Prediction of Graphdiyne-Supported Three-Atom Single-Cluster Catalysts

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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 catalysis.SCCs with precise numbers of atoms and structural configurations possess SAC merits,yet have greater potential for catalyzing com-plex reactions and/or bulky reactants.Through sys-tematic quantum-chemical studies and computational screening,we report here the rational design of tran-sition metal three-atom clusters anchored on graph-diyne(GDY)as a novel kind of stable SCC with great promise for efficient and atomically precise heterog-enous catalysis.By investigating their structure and catalytic performance for the oxygen reduction reac-tion,the hydrogen evolution reaction,and the CO2 reduction reaction,we have provided theoretical guidelines for their potential applications as hetero-geneous catalysts.These GDY-supported three-atom SCCs provide an ideal benchmark scaffold for rational design of atomically precise heterogeneous catalysts for industrially important chemical reactions.

single-cluster catalystsingle-atom cata-lystgraphdiyneatomically precise heterogenous catalysis

Jin-Cheng Liu、Hai Xiao、Xiao-Kun Zhao、Nan-Nan Zhang、Yuan Liu、Deng-Hui Xing、Xiaohu Yu、Han-Shi Hu、Jun Li

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Department of Chemistry,Key Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of Education,Tsinghua University,Beijing

Department of Chemistry,Southern University of Science and Technology,Shenzhen,Guangdong

Shaanxi Key Laboratory of Catalysis,School of Chemical and Environment Sciences,Shaanxi University of Technology,Hanzhong,Shaanxi

国家自然科学基金国家自然科学基金Guangdong Provincial Key Laboratory of Catalysis

22033005219030472020B121201002

2023

10.31635/ccschem.022.202201796

中国化学会会刊(英文)

中国化学会会刊(英文)

CSCD
ISSN：
年,卷(期)：2023.5(1)
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