非経験的分子軌道法による二酸化炭素リフォーミング反応における炭素析出反応の解析 Reaction Analysis of Carbon Deposition in Carbon Dioxide Reforming by ab Initio Molecular Orbital Study

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In the CO<SUB>2</SUB> reforming reaction using CH<SUB>4</SUB>, carbon precipitation on metal catalysis takes place making the catalysis inactive and useless. In this study, we have suggested two reaction pathways of carbon deposition process on Pd8 (111) cluster in CO<SUB>2</SUB>-CH<SUB>4</SUB> reforming reaction, which are i.e. Path 1 and Path 2, shown below;<BR>Path 1<BR>       CO+<SUP>*</SUP> → CO-<SUP>*</SUP><BR>       CO-<SUP>*</SUP>+CO → C-<SUP>*</SUP>+CO<SUB>2</SUB><BR>Path 2<BR>       CO+<SUP>*</SUP>+<SUP>*</SUP> →  C-<SUP>*</SUP>+O-<SUP>*</SUP><BR>       O-<SUP>*</SUP>+CO → CO<SUB>2</SUB>+<SUP>*</SUP><BR>   where <SUP>*</SUP> is a adsorption site on a catalysis.<BR>The results obtained in the analysis of these two reaction pathways using ab initio molecular orbital method are as follows: (1) energy profile diagrams of those reaction pathways to elucidate the preferred pathway of carbon deposition and (2) electron transfer and population analysis from and to the Pd cluster. Through this analysis, Path 2 appears the preferred reaction path in the present carbon precipitation reaction scheme.

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  • 環境化学 : journal of environmental chemistry

    環境化学 : journal of environmental chemistry 18(1), 1-8, 2008-03-18

    Japan Society for Environmental Chemistry

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各種コード

  • NII論文ID(NAID)
    10021084678
  • NII書誌ID(NCID)
    AN10547099
  • 本文言語コード
    JPN
  • 資料種別
    ART
  • ISSN
    09172408
  • NDL 記事登録ID
    9433431
  • NDL 雑誌分類
    ZN5(科学技術--建設工学・建設業--都市工学・衛生工学) // ZP1(科学技術--化学・化学工業)
  • NDL 請求記号
    Z16-2322
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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