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

Han Jung Li; Jia Jen Ho

doi:10.1021/jp9072894

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

化學系

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
卷	113
發行號	47
DOIs	https://doi.org/10.1021/jp9072894
出版狀態	已發佈 - 2009

ASJC Scopus subject areas

電子、光磁材料
一般能源
物理與理論化學
表面、塗料和薄膜

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10.1021/jp9072894

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abstract = "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.",

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AB - 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.

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

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ER -

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

摘要

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