Ethanol reforming on Co(0001) surfaces: a density functional theory study. Academic Article

abstract

• A computational study using density functional theory is carried out to investigate the reaction mechanism of ethanol steam reforming on Co(0001) surfaces. The adsorption properties of the reactant, possible intermediates, and products are carefully examined. The reaction pathway and related transition states are also analyzed. According to our calculations, the reforming mechanism primarily consisting of dehydrogenation steps of ethanol, ethoxy, methanol, methoxy, and formic acid, is feasible on Co(0001) surfaces. It is also found that the reaction of formaldehyde yielding formic acid and hydrogen may not be an elementary reaction. The dehydrogenation of ethoxy possesses the highest barrier and is accordingly identified as the rate-determining step.

authors

• Balbuena, Perla

published proceedings

• J Phys Chem A

author list (cited authors)

• Ma, Y., Hernndez, L., Guadarrama-Prez, C., & Balbuena, P. B.

citation count

• 31

complete list of authors

• Ma, Yuguang||Hernández, Liliana||Guadarrama-Pérez, Carlos||Balbuena, Perla B

publication date

• February 2012

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of Physical Chemistry A  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 3407 Theoretical And Computational Chemistry
• Substance Abuse
• Substance Misuse

PubMed Central ID

• 22250968

Digital Object Identifier (DOI)

• 10.1021/jp208179e

start page

• 1409

end page

• 1416

volume

• 116

issue

• 5

URL

• http://dx.doi.org/10.1021/jp208179e