Reaction Analysis of Carbon Deposition in Carbon Dioxide Reforming by ab Initio Molecular Orvital Study

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  • 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
  • ヒケイケンテキ ブンシ キドウホウ ニ ヨル ニサンカ タンソ リフォーミング ハンノウ ニ オケル タンソ セキシュツ ハンノウ ノ カイセキ

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Abstract

In the CO2 reforming reaction using CH4, 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 CO2-CH4 reforming reaction, which are i.e. Path 1 and Path 2, shown below;<BR>Path 1<BR>       CO+* → CO-*<BR>       CO-*+CO → C-*+CO2<BR>Path 2<BR>       CO+*+* →  C-*+O-*<BR>       O-*+CO → CO2+*<BR>   where * 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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