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Desorption of carbon dioxide molecules from a Pt(111) surface: A stochastic classical trajectory approach

✍ Scribed by Daniel W.J. Kwong; N. De Leon; Gary L. Haller

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
675 KB
Volume
144
Category
Article
ISSN
0009-2614

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✦ Synopsis

The generalized Langevin equation (GLE) formalism is used to study the dynamics of CO2 desorption from a Pt( 111) surface.

Our trajectory calculations indicate a non-statistical channeling of the CO+0 reaction exothermicity into the various internal energy modes of the desorbed CO2 This conclusion is supported by: (1) three distinct vibrational temperatures of the desorbed CO2 are realized; (2) the vibrational temperatures are dependent on the configuration of the activated complex. Quantitative agreement between the calculated and experimental angular distribution, translational and vibrational temperature is attained. The computer simulation suggests that the transition state is thermally hot and its geometry is bent.

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Comment on “Desorption of carbon dioxide
Comment on “Desorption of carbon dioxide molecules from a Pt(111) surface: A stochastic classical trajectory approach”
✍ Bret Halpern; Moris Kori 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 336 KB

We examine the claim of Kwong, De Leon and Hailer that energy disposal in the P&catalyzed oxidation of CO is non-statistical. We find that their main arguments do not support that claim. As an interpretation of their trajectory study of CO2 desorption, Kwong, De Leon and Haller (KDH) propose a "non