Jump to main content
Jump to site search

Issue 20, 2011
Previous Article Next Article

Pathways for methanol steam reforming involving adsorbed formaldehyde and hydroxyl intermediates on Cu(111): density functional theory studies

Author affiliations

Abstract

Plane-wave density functional theory calculations have been carried out to explore possible pathways in methanol steam reforming (MSR) on Cu(111). We focus on reactions involving the adsorbed formaldehyde intermediate (CH2O) produced by methanol decomposition and the surface hydroxyl (OH) species generated by dissociative adsorption of H2O. Several possible pathways leading to the H2 + CO2 products have been identified. The two most likely pathways involve the formate (CHOO), rather than the carboxyl (COOH), intermediate, and they possess barriers lower than that of the rate-limiting step of MSR, namely the dehydrogenation of adsorbed methoxyl (CH3O) species.

Graphical abstract: Pathways for methanol steam reforming involving adsorbed formaldehyde and hydroxyl intermediates on Cu(111): density functional theory studies

Back to tab navigation

Publication details

The article was received on 07 Jan 2011, accepted on 21 Mar 2011 and first published on 13 Apr 2011


Article type: Paper
DOI: 10.1039/C1CP20067D
Citation: Phys. Chem. Chem. Phys., 2011,13, 9622-9631
  •   Request permissions

    Pathways for methanol steam reforming involving adsorbed formaldehyde and hydroxyl intermediates on Cu(111): density functional theory studies

    S. Lin, R. S. Johnson, G. K. Smith, D. Xie and H. Guo, Phys. Chem. Chem. Phys., 2011, 13, 9622
    DOI: 10.1039/C1CP20067D

Search articles by author

Spotlight

Advertisements