小分子在钙钛矿型催化剂表面吸附的密度泛函理论分析-density functional theory analysis of adsorption of small molecules on perovskite catalyst surface.docxVIP

analysisfortheSO3moleculeadsorption,itstronglysuggestedthattheelectrondensityoftheLaSrO-terminatedsurfacedecreasedbecausetheSO3moleculepulledelectronsfromthesurface.However,themigrationofelectronontheCoO2-terminatedsurfacewastheopposite,theelectronofsurfacewasincreasedandtheSO3moleculeprovidedelectronstothesurface.Inaddition,theBaderchargeoftheSO3moleculeadsorptiononLaCoO3(001)surfacewasalsoinvestigated.IntheLaCoO3system,theBaderchargetransfertrendandthenumberwereverysimilartotheLa0.75Sr0.25CoO3systems.ItindicatedthatthesimilarsulfatewasgeneratedwhentheSO3molecularadsorptionontheLaO-terminatedsurface.KEYWORDS:Densityfunctionaltheory,Perovskite,surfaceadsorption,Baderchargedistribution,smallmolecule目录第一章文献综述..........................................................................................................11.1研究背景与意义..............................................................................................11.1.1汽车尾气的组成与危害........................................................................11.1.2汽车尾气的排放标准............................................................................21.1.3稀薄燃烧技术........................................................................................31.2NOx催化消除技术41.2.1NO直接催化分解4NOx选择性催化还原(SCR)5NOx储存还原技术(NSR)61.3钙钛矿型NSR催化剂81.3.1钙钛矿型复合氧化物的结构................................................................91.3.2钙钛矿结构组成与催化性能的关系..................................................101.3.3钙钛矿NSR催化剂储存性能和抗硫性能111.4密度泛函理论的发展现状............................................................................121.4.1DFT方法对钙钛矿型氧化物的研究121.4.2DFT方法对表面吸附的研究现状141.5课题研究思路与研究内容............................................................................16第二章基本理论和方法............................................................................................182.1从头算法的产生和发展................................................................................182.1.1从头算法的定义和分类.......................................................................182.1.2基于密度泛函理论的从头计算方法的产生和发展