Effects of oxygen and water on initial Sr segregation in La0.6Sr0.4Co0.2Fe0.8O3-δ cathodes: A first principle study

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-09-03 DOI:10.1016/j.cplett.2025.142390

Weijing Hu , Haizhao Li , Fangjie Liu , Qingjie Wang , Weiwei Shang , Shaojie Du , Guanlun Guo

引用次数: 0

Abstract

First principle method was employed to investigate Sr segregation on La_0.6Sr_0.4Co_0.2Fe_0.8O_3-δ (LSCF) cathodes with effects of water and oxygen. Water and oxygen are directly dissociated on LSCF surfaces. Surface oxygen vacancy and water or oxygen molecules accelerate Sr segregation rates comparing to that on pure LSCF surface energetically. Water and oxygen show positive effects on Sr segregation in comparison to oxygen on LSCF surfaces in terms of finally formed Sr contained particles. The most plausible path for Sr segregation may be on water and oxygen contained LSCF surfaces combined energies of formed Sr-contained particles and relative energies between each step.

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氧和水对La0.6Sr0.4Co0.2Fe0.8O3-δ阴极初始Sr偏析影响的第一性原理研究

采用第一性原理法研究了水和氧作用下La0.6Sr0.4Co0.2Fe0.8O3-δ (LSCF)阴极上的Sr偏析。水和氧在LSCF表面直接解离。与纯LSCF表面相比，表面氧空位和水或氧分子在能量上加速了Sr的偏析速率。就最终形成的含锶粒子而言，与氧相比，水和氧对LSCF表面的Sr偏析有积极的影响。最合理的Sr偏析路径可能是在含水和含氧的LSCF表面上形成的含Sr粒子的能量和每一步之间的相对能量的结合。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.