A computational study of the structure of anion vacancy defects in the bulk and on the surfaces of ceria

IF 5.2 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today Pub Date : 2024-07-11 DOI:10.1016/j.cattod.2024.114946

引用次数: 0

Abstract

Ceria is an important technological material that finds wide application as an oxygen storage component in heterogeneous oxidation catalysis. In these applications the removal of lattice oxygen results in two reduced Ce³⁺ centres whose location relative to the vacancy site has a profound influence on the vacancy formation energy. Here we present DFT calculations on the bulk and surface oxygen defect formation highlighting the distribution of structures that are thermally accessible in such a situation. We also demonstrate that the Ce³⁺ locations influence the barrier to oxygen anion migration.

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对陶瓷块体和表面阴离子空位缺陷结构的计算研究

铈是一种重要的技术材料，在异相氧化催化中作为储氧成分得到广泛应用。在这些应用中，晶格氧的去除会产生两个还原的 Ce3+ 中心，它们相对于空位的位置对空位形成能有深远影响。在此，我们介绍了有关块体和表面氧缺陷形成的 DFT 计算，强调了在这种情况下可热接触到的结构分布。我们还证明了 Ce3+ 的位置会影响氧阴离子迁移的障碍。

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

Catalysis Today 化学-工程：化工

CiteScore

11.50

自引率

3.80%

发文量

573

审稿时长

2.9 months

期刊介绍： Catalysis Today focuses on the rapid publication of original invited papers devoted to currently important topics in catalysis and related subjects. The journal only publishes special issues (Proposing a Catalysis Today Special Issue), each of which is supervised by Guest Editors who recruit individual papers and oversee the peer review process. Catalysis Today offers researchers in the field of catalysis in-depth overviews of topical issues. Both fundamental and applied aspects of catalysis are covered. Subjects such as catalysis of immobilized organometallic and biocatalytic systems are welcome. Subjects related to catalysis such as experimental techniques, adsorption, process technology, synthesis, in situ characterization, computational, theoretical modeling, imaging and others are included if there is a clear relationship to catalysis.

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