首页|First-principles study of the relationship between the formation of single atom catalysts and lattice thermal conductivity

First-principles study of the relationship between the formation of single atom catalysts and lattice thermal conductivity

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Single atom catalysts(SACs)have been in the forefront of catalysts research because of their high effi-ciency and low cost and provide new ideas for development of renewable energy conversion and storage technologies.However,the relationship between the intrinsic properties of materials such as lattice ther-mal conductivity and catalysis remains to be explored.In this work,the lattice thermal conductivity of BN and graphene was calculated by ShengBTE.In addition,the adsorption properties of 3d-TM(TM=V,Cr,Mn,Fe,Co,Ni)on BN and graphene were investigated using first-principles methods,and it was found that Ni atom can form relatively stable SACs compared to other TMs.The molecular dynamics(MD)sim-ulation and migration barrier of Ni loaded on BN and graphene were calculated.Our study found that graphene has higher thermal conductivity and is easier to form SACs than BN,but the SACs formed on BN surface have higher thermodynamic stability.

First-principles calculationThermal conductivitySingle atom catalystsGrapheneBN

Chaozheng He、Pei Shi、Donglin Pang、Zhanying Zhang、Long Lin、Yingchun Ding

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Department of Chemistry and Chemical Engineering,Liaocheng University,Liaocheng 252059,China

Henan Key Laboratory of Materials on Deep-Earth Engineering,School of Materials Science and Engineering,Henan Polytechnic University,Jiaozuo 454000,China

School of Materials Science and Engineering,Henan Polytechnic University,Jiaozuo 454000,China

Department of Basic Medicine,North Sichuan Medical College,Nanchong 637000,China

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Key Projects of NSFC-Henan Joint FundKey Projects of NSFC-Henan Joint FundNatural Science Foundation of ChinaScientific Research Program Funded by Shaanxi Provincial Education DepartmentFundamental Research Funds for the University of Henan ProvinceDalian Highlevel Talent Innovation Support Program

U1404216U20042092160310920JK06762003032019RQ075

2024

10.1016/j.cclet.2023.109116

中国化学快报(英文版)
中国化学会

中国化学快报(英文版)

CSTPCD
影响因子：0.771
ISSN：1001-8417
年,卷(期)：2024.35(6)
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