DFT and DRIFTS studies of ethanol oxidation on oxide-supported noble metal catalysts

Lucia M. Petkovic, Sergey Rashkeev, Daniel M. Ginosar

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A combination of in-situ diffuse reflectance infrared spectroscopy (DRIFTS) analysis and first-principles density-functional-theory (DFT) based calculations were used to uncover the fundamental phenomena associated with ethanol oxidation on platinum group metal (Pt, Rh, and Pd) containing catalysts. We show that metal particles accumulate oxygen at their surface and play the key role in burning ethanol molecules and their fragments. The oxide substrates at which the mobility of molecular fragments is high provide the highest supply rate of these species to the metal particles (and the highest oxidation rate). We investigated other factors that affect the ethanol oxidation including the shape of metal nanoparticles, the reactivity of the perimeter sites between the particle and the substrate, and the ability of oxygen atoms and molecular fragments to move from the nanoparticle to the substrate. These results explain the differences in ethanol oxidation process for different metals/oxide substrate catalysts.

Original languageEnglish
Title of host publicationACS National Meeting Book of Abstracts
Publication statusPublished - 1 Dec 2009
Externally publishedYes
Event238th National Meeting and Exposition of the American Chemical Society, ACS 2009 - Washington, DC, United States
Duration: 16 Aug 200920 Aug 2009

Other

Other238th National Meeting and Exposition of the American Chemical Society, ACS 2009
CountryUnited States
CityWashington, DC
Period16/8/0920/8/09

Fingerprint

Precious metals
Oxides
Density functional theory
Infrared spectroscopy
Ethanol
Metals
Oxidation
Catalysts
Substrates
Oxygen
Metal nanoparticles
Platinum
Nanoparticles
Atoms
Molecules

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Petkovic, L. M., Rashkeev, S., & Ginosar, D. M. (2009). DFT and DRIFTS studies of ethanol oxidation on oxide-supported noble metal catalysts. In ACS National Meeting Book of Abstracts

DFT and DRIFTS studies of ethanol oxidation on oxide-supported noble metal catalysts. / Petkovic, Lucia M.; Rashkeev, Sergey; Ginosar, Daniel M.

ACS National Meeting Book of Abstracts. 2009.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Petkovic, LM, Rashkeev, S & Ginosar, DM 2009, DFT and DRIFTS studies of ethanol oxidation on oxide-supported noble metal catalysts. in ACS National Meeting Book of Abstracts. 238th National Meeting and Exposition of the American Chemical Society, ACS 2009, Washington, DC, United States, 16/8/09.
Petkovic LM, Rashkeev S, Ginosar DM. DFT and DRIFTS studies of ethanol oxidation on oxide-supported noble metal catalysts. In ACS National Meeting Book of Abstracts. 2009
Petkovic, Lucia M. ; Rashkeev, Sergey ; Ginosar, Daniel M. / DFT and DRIFTS studies of ethanol oxidation on oxide-supported noble metal catalysts. ACS National Meeting Book of Abstracts. 2009.
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