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^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

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.

Original language	English
Pages (from-to)	20139-20142
Number of pages	4
Journal	Journal of Physical Chemistry C
Volume	113
Issue number	47
DOIs	https://doi.org/10.1021/jp9072894
Publication status	Published - 2009

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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

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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N2 - 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.

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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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

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