Mechanism of CH2 steam reforming on a Rh/ZrO2 (111) surface: A computational study

Han Jung Li, Jia Jen Ho*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

3 引文 斯高帕斯(Scopus)

摘要

A periodic density-functional theory (DFT) calculation was performed to examine the steam-reforming reaction of CH2 on a Rh/ZrO2 (111) surface. After loss of one hydrogen atom from H2O(a), OH(a) tends to associate with CH2 (a) to form an intermediate, CH 2OH(a), on the Rh cluster. This intermediate loses consecutive hydrogen atoms to form first CH2O(a) and then CHO(a), and ultimately produces CO(a) plus 4H(a). The proposed overall reaction to produce gaseous CO and H2 is calculated to be exothermic by 2.14 eV.

原文英語
頁(從 - 到)20139-20142
頁數4
期刊Journal of Physical Chemistry C
113
發行號47
DOIs
出版狀態已發佈 - 2009 十二月 8

ASJC Scopus subject areas

  • 電子、光磁材料
  • 能源(全部)
  • 物理與理論化學
  • 表面、塗料和薄膜

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