Article(id=1322943204470956542, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1322942627649303277, articleNumber=null, orderNo=null, doi=10.14062/j.issn.0454-5648.20200817, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1604246400000, receivedDateStr=2020-11-02, revisedDate=1605801600000, revisedDateStr=2020-11-20, acceptedDate=null, acceptedDateStr=null, onlineDate=1793343839041, onlineDateStr=2026-10-30, pubDate=1624118400000, pubDateStr=2021-06-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793343839041, onlineIssueDateStr=2026-10-30, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793343839041, creator=13701087609, updateTime=1793343839041, updator=13701087609, issue=Issue{id=1322942627649303277, tenantId=1146029695717560320, journalId=1263187385517883426, year='2021', volume='49', issue='6', pageStart='1033', pageEnd='1246', issueExtLink='null', onlineDate='null', pubDate='1624118400000', pubDateStr='2021-06-20', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1793343701517, creator='13701087609', updateTime=1793345989266, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1322952223231181603, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1322942627649303277, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1322952223231181604, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1322942627649303277, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=1105, endPage=1110, ext={EN=ArticleExt(id=1322943204827472383, articleId=1322943204470956542, tenantId=1146029695717560320, journalId=1263187385517883426, language=EN, title=Formation and Migration of Oxygen Defects in Cathode Materials for Solid Oxide Fuel Cell by First Principle Calculation, columnId=null, journalTitle=Journal of the Chinese Ceramic Society, columnName=null, runingTitle=null, highlight=null, articleAbstract=

The layered-structure materials of LaSrCoO_4±δ and PrBaMn₂O_5+δ as cathode materials for solid oxide fuel cell were analyzed by the first principle method. Effect of A site atom arrangement (i.e., layered and mixed) on the electronic structure, defect forming energy and oxide ion migrating energy was investigated. The results show that for LaSrCoO_4±δ, La/Sr atoms layered arrangement favors the formation and migration of interstitial oxygen ions, and for PrBaMn₂O_5+δ, Pr/Ba mixing arrangement benefits the formation and migration of oxygen vacancy. The electronic density distribution in real space was calculated. The results also indicate the reason for different oxygen defects (interstitial ions or vacancy) forming and migrating in each structure and provide a specific micro-image for the material research and optimization.

, authors=Xiwang CHANG¹, Ning CHEN², Zhihong DU², Lijun WANG³, Hailei ZHAO², Guozhi ZHOU¹, authorsList=Xiwang CHANG, Ning CHEN, Zhihong DU, Lijun WANG, Hailei ZHAO, Guozhi ZHOU, authorCompany=null, correspAuthors=Ning CHEN, authorNote=, correspAuthorsNote=, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1322943205729247744, articleId=1322943204470956542, tenantId=1146029695717560320, journalId=1263187385517883426, language=CN, title=固体氧化物燃料电池阴极材料氧缺陷形式及迁移过程第一性原理计算, columnId=0, journalTitle=硅酸盐学报, columnName=, runingTitle=null, highlight=null, articleAbstract=

采用第一性原理方法研究了层状阴极材料LaSrCoO_4±δ及PrBaMn₂O_5+δ的电子结构、缺陷形成能及氧离子迁移能，针对La/Sr、Pr/Ba等A位原子分层有序排列和交替混合排列2种结构，系统地分析了其对电子结构、氧空位及间隙氧缺陷的影响。结果表明：对于LaSrCoO_4±δ，La/Sr分层有序排列更利于间隙氧离子的形成和迁移，对于PrBaMn₂O_5+δ，Pr/Ba交替混合排列更有利于氧空位的形成和迁移。结合电子密度实空间密度分布，进一步分析了不同体系氧缺陷的形成和氧离子的迁移差异的原因，为该材料的研究和优化提供了具体的微观图像。

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CHANG Xiwang (1986-), male, Doctoral candidate. E-mail: changxiwang2006@126.com

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CHANG Xiwang (1986-), male, Doctoral candidate. E-mail: changxiwang2006@126.com

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常希望（1986—），男，博士研究生。

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常希望（1986—），男，博士研究生。

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