Li-ion storage characteristics and migration mechanisms of intrinsic, doped, and oxygen-deficient CeO2 and La2O3: A study using DFT+U

IF 3.5 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2025-02-11 DOI:10.1063/5.0251743

Yucheng Hu, Na Jin, Lei Sun, Ying Liu, Xin Tian

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引用次数: 0

Abstract

Rare-earth oxides (REOs) represented by CeO2 and La2O3 became a focal point in the study of Li-ion battery (LIB) electrode materials. However, leveraging defects to tune the intrinsic electronic structure of REO to enhance electrochemical performance, as well as understanding the underlying physical mechanisms at the atomic level, remained an open challenge. Density functional theory plus U calculations revealed that doping and oxygen vacancies not only regulated Li-ion insertion stability but also reduced the migration energy barriers in CeO2. Doping also decreased the volume change rate of CeO2 during Li-ion insertion. Oxygen vacancies lowered the Li-ion migration energy barrier in CeO2 from 1.516 to 0.903 eV. In comparison, Li-ion migration energy barriers in the La2O3 series structures were significantly lower than those in CeO2. Experimental results confirmed that the Li-ion diffusion coefficient of La2O3 was markedly higher than that of CeO2. Upon Li-ion insertion, the bandgap of CeO2 decreased from 2.18 to 1.60 eV, and density of states analysis revealed the profound impact of lithiation on the electronic structure. This comprehensive study enhances the understanding of the application potential of these typical rare-earth oxide materials in LIBs.

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来源期刊

Applied Physics Letters 物理-物理：应用

CiteScore

6.40

自引率

10.00%

发文量

1821

审稿时长

1.6 months

期刊介绍： Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology. In addition to regular articles, the journal also publishes invited Fast Track, Perspectives, and in-depth Editorials which report on cutting-edge areas in applied physics. APL Perspectives are forward-looking invited letters which highlight recent developments or discoveries. Emphasis is placed on very recent developments, potentially disruptive technologies, open questions and possible solutions. They also include a mini-roadmap detailing where the community should direct efforts in order for the phenomena to be viable for application and the challenges associated with meeting that performance threshold. Perspectives are characterized by personal viewpoints and opinions of recognized experts in the field. Fast Track articles are invited original research articles that report results that are particularly novel and important or provide a significant advancement in an emerging field. Because of the urgency and scientific importance of the work, the peer review process is accelerated. If, during the review process, it becomes apparent that the paper does not meet the Fast Track criterion, it is returned to a normal track.