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188宝金博页面版: (共68页)_金属氧化物高活性面控制合成理论预测及性质研究【可复制】

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内容提示: AbstractThe nature of metaloxi desdepends hi ghl yon thepropertyof the exposed surface.Thesynthesi sofspeci fi c surface(especi al l y hi ghl yreacti ve surface) exposed metal oxi decrystal si s veryi mportantfor i mprovi ng the photocatal yti c acti vi ty of metal oxi des.Most avai l abl e anatase Ti 02crystal sare exposed by the thermalstabl e(1 0 1)surface,rather than the hi ghl yreacti ve(00 1)surface(1essthan6%percent,accordi ngto the Wuffconstructi on).Thi s severel yl i mi ts thepracti cal appl i cati on ...

文档格式:PDF | 页数:66 | 浏览次数:47 | 上传日期:2016-03-27 10:14:24 | 文档星级:
AbstractThe nature of metaloxi desdepends hi ghl yon thepropertyof the exposed surface.Thesynthesi sofspeci fi c surface(especi al l y hi ghl yreacti ve surface) exposed metal oxi decrystal si s veryi mportantfor i mprovi ng the photocatal yti c acti vi ty of metal oxi des.Most avai l abl e anatase Ti 02crystal sare exposed by the thermalstabl e(1 0 1)surface,rather than the hi ghl yreacti ve(00 1)surface(1essthan6%percent,accordi ngto the Wuffconstructi on).Thi s severel yl i mi ts thepracti cal appl i cati on ofanatase Ti 02.However,i nthe year of 2008,the hi ghl y reacti ve( 001) surface exposedanatase Ti 02 wassussful l ysynthesi zed bythe adsorpti onof non-metal l i c atoms,whi ch shows manyunusualproperti esand appl i cati ons.Thi s al so ful l y reveal s the i mportance of such photocatal yti cmateri al i n i ndustry and l i fe.However。i n contrastto the extensi ve studi es on anataseTi 02,thereare f ew reportsdedi cati ngon the other metal oxi des.One i mportant reasoni S that there i S a veryl argebl i ndness i n the seeki ng of sui tabl e morphol ogy control l i ng agents.So,basedon thequesti ons above,i n the Chapterthree andChapter four, densi tyfuncti onaltheory( DFT) cal cul ati oni s conducted to expl ore how non· metal l i c atom(H,N,O,F,C1,Brand I)adsorpti on affect the surface stabi l i zati on of hexagonal W03( h- W03)and ruti l eTi 02.Thecal cul ati on resul ts i ndi cated that Br and F i s found to be the mostappropri ateel ements to obtai nhi ghl y reacti ve(1 1 0) surface exposed h- W03 and( 00 1)surfaceexposedruti l eTi 02,respecti vel y.Andthese cal cul ati on resul ts can serve asreferences for the control l ed—synthesi s of these metal oxi des i n experi ments.In theChapterfi ve and Chapter si x wei nvesti gate the adsorpti on of 2-propanolandethanol on anatase Zi 02( 1 0 1) and( 00 1)surfaces by DFT cal cul ati ons,respecti vel y.Iti sfound that al cohol s are mol ecul arl yadsorbed onthe( 1 0 1) surface.Wheraes,thedi ssoci ati ve adsorpti on of al cohol s i s preferred on the( 00 1)surface.The resul tspresentedhere woul d faci l i tate the desi gn of i mproved catal ysts and the effi ci ent conversi on ofal coho】S.Keywords:metaloxi des;densi ty functi onal theory;non—metal l i catomsadsorpti on;hi ghl y reacti ve( 001) surfaceof anat ase Ti 02;al cohol s

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