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2DFT Research of the Interaction between Metal Ions and CO2 along with H2O

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【作者】 罗冬梅张宁洪三国吴欢文刘芝花

【Author】 LUO Dong-Mei ZHANG Ning ② HONG San-Guo WU Huan-Wen LIU Zhi-Hua(Department of Chemistry,Nanchang University,Nanchang 330031,China)

【机构】 Department of Chemistry,Nanchang University

【摘要】 The interaction between several different metal ions and H2O along with CO2 has been researched theoretically in the CO2 photocatalytic reduction with H2O system at the B3LYP level by DFT.The computational results revealed that relatively high valence metal ions loaded on TiO2 activated the H2O and CO2 consumingly,and it might be looked as some proofs for modified photocatalyst selecting.In addition,the metal ions conducted photoelectrons to prevent the re-combination of photoelectrons and holes during the reaction process.

【Abstract】 The interaction between several different metal ions and H2O along with CO2 has been researched theoretically in the CO2 photocatalytic reduction with H2O system at the B3LYP level by DFT.The computational results revealed that relatively high valence metal ions loaded on TiO2 activated the H2O and CO2 consumingly,and it might be looked as some proofs for modified photocatalyst selecting.In addition,the metal ions conducted photoelectrons to prevent the re-combination of photoelectrons and holes during the reaction process.

【关键词】 H2OCO2metal ionsDFT
【Key words】 H2OCO2metal ionsDFT
【基金】 Supported by the Natural Science Foundation of Jiangxi Province (Nos. 0220006 and 2007GZH2643)
  • 【文献出处】 结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,2010年08期
  • 【分类号】O643.3
  • 【下载频次】63
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