Theoretical study on the morphology of cobalt nanoparticles modulated by alkali metal promoters

作     者：Xiaobin Geng Hui Yang Wenping Guo Xiaotong Liu Tao Yang Jinjia Liu Xiaobin Geng;Hui Yang;Wenping Guo;Xiaotong Liu;Tao Yang;Jinjia Liu

作者机构：National Energy Center for Coal to LiquidsSynfuels China Co.LtdBeijing 101400China State Key Laboratory of Coal ConversionInstitute of Coal ChemistryChinese Academy of SciencesTaiyuan 030001China University of Chinese Academy of SciencesBeijing 100049China Beijing Advanced Innovation Center for Materials Genome EngineeringBeijing Information Science and Technology UniversityBeijing 100101China School of ComputerBeijing Information Science and Technology UniversityBeijing 100101China College of Chemistry and Environmental ScienceInner Mongolia Key Laboratory of Green CatalysisInner Mongolia Normal UniversityHohhot 010022China 

基　　金：financial support from the National Natural Science Foundation of China (Nos.21972157,21972160,and 22202224) the CAS Project for Young Scientists in Basic Research (No.YSBR-005) the Key Research Program of Frontier Sciences CAS (No.ZDBS-LY-7007) the CAS Project for Internet Security and Information Technology (No.CAS-WX2021SF0110) the funding support from Beijing Advanced Innovation Center for Materials Genome Engineering,Synfuels China,Co.Ltd.and Inner Mongolia University of Technology 

出 版 物：《矿物冶金与材料学报:英文版》 (International Journal of Minerals,Metallurgy and Materials)

年 卷 期：2023年第30卷第10期

页      码：2006-2013页

摘      要：Cobalt nanoparticles(NPs)catalysts are extensively used in heterogeneous catalytic reactions,and the addition of alkali metal promoters is a common method to modulate the catalytic performance because the catalyst s surface structures and morphologies are sensitive to the addition of ***,the underlying modulation trend remains ***,the adsorption of alkali metal promoters(Na and K)on the surfaces of face-centered-cubic(FCC)and hexagonal-closest packed(HCP)polymorphous cobalt was systematically investigated using density functional ***,the effect of alkali promoters on surface energies and nanoparticle morphologies was revealed on the basis of Wulff *** FCC-Co,the exposed area of the(111)facet in the nanoparticle increases with the adsorption coverage of alkali metal ***,the(311),(110),and(100)facets would disappear under the higher adsorption coverage of alkali *** HCPCo,the Wulff morphology is dominated by the(0001)and(1011)facets and is independent of the alkali metal adsorption *** work provides insights into morphology modulation by alkali metal promoters for the rational design and synthesis of cobalt-based nanomaterials with desired facets and morphologies.

主 题 词：cobalt nanoparticles alkali promoter density functional theory crystal morphology Wulff construction 

学科分类：081705[081705] 07[理学] 08[工学] 0817[工学-轻工类] 070205[070205] 080501[080501] 0805[工学-能源动力学] 0703[理学-化学类] 0702[理学-物理学类] 

核心收录：

D　O　I：10.1007/s12613-023-2634-5

馆 藏 号：203123966...