Modelling of phase transitions and reaction at CO adsorption on oxygen precovered Pd(111)

Autor:	E. E. Tornau, V. Petrauskas, V.N. Kuzovkov, G. Zvejnieks
Rok vydání:	2006
Předmět:	Phase transition Chemistry Kinetics General Physics and Astronomy chemistry.chemical_element Surfaces and Interfaces General Chemistry Condensed Matter Physics Kinetic energy Oxygen Surfaces Coatings and Films Catalysis Reaction rate Adsorption Phase (matter) Physical chemistry
Zdroj:	Applied Surface Science. 252:5395-5398
ISSN:	0169-4332
DOI:	10.1016/j.apsusc.2005.12.048
Popis:	Using the interaction parameters up to the third neighbors and activated form of O and CO diffusion and their reaction, the model has been proposed for Monte-Carlo simulations describing the catalytic O + CO → CO2 reaction and occurring phase transitions on Pd(1 1 1) surface. Upon adsorption of CO the pre-adsorbed oxygen transforms from p(2 × 2)O phase into 3 × 3 R 30 O ° and 3 × 3 R 30 O ° → p ( 2 × 1 ) O phases in the limit of room and moderate temperatures, respectively. We demonstrate that the kinetic effects determine both the occurrence of the p(2 × 1)O and disappearance of the 3 × 3 R 30 O ° phases at moderate and low temperatures, respectively. Using reaction rate as a fit parameter, we show that at room temperature the start of the reaction can be synchronized with the occurrence of 3 × 3 R 30 O ° phase.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0695a29f2c8f29f1a1b55cb22aac8783 https://doi.org/10.1016/j.apsusc.2005.12.048 Zobrazit plný text záznamu Full Text from ScienceDirect