Elemental Core Level Shift in High Entropy Alloy Nanoparticles via X-ray Photoelectron Spectroscopy Analysis and First-Principles Calculation
发布时间：2024-09-30
点击次数：
DOI码：10.1021/acsnano.0c09470
所属单位：中南大学
发表刊物：ACS Nano
关键字：core level shifts; electronic structure; first-principles calculations; high-entropy alloys; nanoparticles
摘要：High entropy alloy nanoparticles (HEA-NPs) are expanding their influence in many fields. To explore the electronic structures in such multielemental systems, HEA-NPs were synthesized on two different carbon substrates through carbothermal shock and in situ reduction methods. The relationship between the apparent core level energy shifts (negative or positive) and the electron density changes among the components of quinary-metal HEA-NPs was investigated by X-ray photoelectron spectroscopy (XPS) analysis and first-principles electronic structure calculations. It was found that Cu displays a negative core level shift while Fe, Co, Mg, Cr, and Mn display a positive core level shift. While experiments show an apparent positive core level shift for Ni, electronic structure calculations reveal that this arises from shifts in the Fermi level and that the electron density redistribution in Ni behaves more like Cu than the other elements. The findings show that the electron density redistribution in the NPs occurs from less electronegative elements to more electronegative ones. This work should guide the design of HEA-NPs to expand their potential applications in mechanical structures, medicine, catalysis, and energy storage/conversion.
论文类型：期刊论文
卷号：14
期号：12
页面范围：17704 - 17712
ISSN号：19360851
是否译文：否
发表时间：2020-12-22
收录刊物：SCI