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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 8
BKCSDE 21(8)
August 20, 2000 

Adsorption and Dissociation Reaction of Carbon Dioxide on Pt(l 11) and Fe(l 11) Surface: MO-study
Sang Joon Choe, Dong Ho Park, Do Sung Huh
Comparing the adsorption properties and dissociation on a Pt(111) iththat ona Fe(111) surface, we have con-sidered seven coordination modes of the adsorbed binding site: di-б,Δ,μ,π/μ, 1-fbld,2-fold, and 3-fbld sites. On the Pt(111) surface, the adsorbed binding site of carbon dioxide was strongestat the1-fold site and weakest at the π/μ-site. The adsorbed binding site on the Fe(111) surface was strongest at the di-бsite and weakest at the 3-fold site. We have found that the binding energy at each site that excepted 3-fold on the Fe(111) surface was stronger than the binding energy on the Pt(111) surface and that chemisorbed CO₂bends because of metal mixing with 2πu→6a₁,CO₂orbital. The dissociation reaction occured in two steps, with an intermediate com-plex composed of atomic oxygen and πbonding CO forming. The OCO angles of reaction intermediate com-plex structure for the dissociation reaction were115℃on the Pt(111), and 117℃ on the Fe(111) surface. We have found that the CO₂dissociation rea11) surface proceeds easily,with an activationenergy about 0.2 eV lower than that on the Pt(111) surface.
779 - 784
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