A2BO4型类钙钛矿材料中非化学计量氧的分子模拟  

Molecular simulation for nonstoichiometric oxygen in A2BO4 perovskite-like materials

作　　者：黄荣洲 郭为民[1] 乐志文[1] 尹俊 HUANG Rong-zhou;GUO Wei-min;YUE Zhi-wen;YIN Jun(College of Biological and Chemical Engineering,Guangxi University of Science and Techonology,Liuzhou 545006,China)

机构地区：[1]广西科技大学生物与化学工程学院

出　　处：《化学研究与应用》2020年第2期169-176,共8页Chemical Research and Application

基　　金：国家自然科学基金项目(21661007)资助;广西高校优秀人才资助计划项目(2012)资助

摘　　要：A2BO4型类钙钛矿材料因其独特的物化性能,可应用于催化、固体氧化物燃料电池等领域。本文简要介绍了A2BO4型类钙钛矿材料的结构和非化学计量氧(δ)的研究方法,对材料的δ分子模拟研究进展进行了综述,重点介绍了材料非化学计量氧迁移、输运机制的分子模拟研究现状,包括未掺杂纯相、A位掺杂和B位掺杂A2BO4型类钙钛矿三类材料,同时也对该领域的发展趋势进行了展望。A2BO4 type perovskite-like materials can be applied to the field of catalysis and solid oxide fuel cells,due to their unique physical and chemical properties.In this paper,the structure of A2BO4 perovskite-like materials and the research methods of their nonstoichiometric oxygen(δ)were briefly introduced,and the research progress of nonstoichiometric oxygen through molecular simulation of the materials was reviewed.The mechanism of migration and transportation for nonstoichiometric oxygen through in A2BO4 perovskite-like materials was mainly prensented,including those three systems,such as non-doped pure phase,A site doping,and B site doping materials.The development trend about the field was also prospected.

关 键 词：A2BO4型类钙钛矿材料 非化学计量氧(δ) 分子模拟 输运 迁移 机制 

分 类 号：O641.3[理学—物理化学] TM911.4[理学—化学]