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

Han Jung Li, Jia Jen Ho

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)20139-20142
Number of pages4
JournalJournal of Physical Chemistry C
Volume113
Issue number47
DOIs
Publication statusPublished - 2009 Dec 8

Fingerprint

Steam reforming
Carbon Monoxide
steam
Hydrogen
hydrogen atoms
Atoms
Reforming reactions
Density functional theory
methylidyne
density functional theory

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Mechanism of CH2 steam reforming on a Rh/ZrO2 (111) surface : A computational study. / Li, Han Jung; Ho, Jia Jen.

In: Journal of Physical Chemistry C, Vol. 113, No. 47, 08.12.2009, p. 20139-20142.

Research output: Contribution to journalArticle

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