中山大学学报(自然科学版)
中山大學學報(自然科學版)
중산대학학보(자연과학판)
ACTA SCIENTIARUM NATURALIUM UNIVERSITATIS SUNYATSENI
2014年
4期
114-118
,共5页
密度泛函理论%Cu掺杂TiO2%光催化%最优化表面%形成能
密度汎函理論%Cu摻雜TiO2%光催化%最優化錶麵%形成能
밀도범함이론%Cu참잡TiO2%광최화%최우화표면%형성능
density functional theory%Cu/TiO2%photocatalytic activity%preferred surface%formation energy
文章采用周期性密度泛函理论,研究了Cu掺杂于锐钛矿TiO2晶体、吸附和掺杂于TiO2(001)和(101)表面及次表面后晶体结构的变化及形成能,并讨论了能带结构及态密度的变化。通过形成能的比较发现, Cu最佳掺杂位为TiO2(001)表面空穴位,且掺杂后TiO2禁带宽度明显减小并出现半金属性。通过态密度分析可以看出最佳掺杂位Cu-O之间发生较强p-d杂化,证明CuO相的出现。上述结果与实验吻合较好,有效揭示Cu掺杂TiO2的微观机理。
文章採用週期性密度汎函理論,研究瞭Cu摻雜于銳鈦礦TiO2晶體、吸附和摻雜于TiO2(001)和(101)錶麵及次錶麵後晶體結構的變化及形成能,併討論瞭能帶結構及態密度的變化。通過形成能的比較髮現, Cu最佳摻雜位為TiO2(001)錶麵空穴位,且摻雜後TiO2禁帶寬度明顯減小併齣現半金屬性。通過態密度分析可以看齣最佳摻雜位Cu-O之間髮生較彊p-d雜化,證明CuO相的齣現。上述結果與實驗吻閤較好,有效揭示Cu摻雜TiO2的微觀機理。
문장채용주기성밀도범함이론,연구료Cu참잡우예태광TiO2정체、흡부화참잡우TiO2(001)화(101)표면급차표면후정체결구적변화급형성능,병토론료능대결구급태밀도적변화。통과형성능적비교발현, Cu최가참잡위위TiO2(001)표면공혈위,차참잡후TiO2금대관도명현감소병출현반금속성。통과태밀도분석가이간출최가참잡위Cu-O지간발생교강p-d잡화,증명CuO상적출현。상술결과여실험문합교호,유효게시Cu참잡TiO2적미관궤리。
Using the periodic density functional theory , the structures, formation energies, band struc-tures and density of states were investigated with copper doped in TiO 2 , adsorbed on the surface of (001) and (101), substituted Ti sites of surface and subsurface , and in the vacancy of horizontal and longitudi-nal.The formation energy calculations suggested that Cu atom preferred to dope in the vacancy of the (001) surface, and the band-gap reduced obviously while the property of half-metal appeared.Analysis of the densities of states showed that the hybridization of Cu-3d and O-2p induced the appearing of CuO state, which was in good agreement with experimental result .