Surface phase transitions at O and CO catalytic reaction on Pd(111)

Autor:	G. Zvejnieks, E. E. Tornau, V. Petrauskas
Rok vydání:	2006
Předmět:	Reaction rate Phase transition Chemistry Phase (matter) Physical chemistry Surface phase General Chemistry Kinetic Monte Carlo Heterogeneous catalysis Catalysis Phase diagram
Zdroj:	Catalysis Today. 116:62-68
ISSN:	0920-5861
DOI:	10.1016/j.cattod.2006.02.081
Popis:	The model has been proposed to simulate numerically the reaction O + CO → CO2 and occurring phase transitions on Pd(1 1 1) surface. We calculate the phase diagram for this system by kinetic Monte Carlo method. It shows the phase transitions p ( 2 × 2 ) O → 3 × 3 R 30 O ° and p ( 2 × 2 ) O → 3 × 3 R 30 O ° → p ( 2 × 1 ) O with increase of CO coverage for room and intermediate temperatures, respectively, while in the low temperature limit the direct p(2 × 2)O → p(2 × 1)O phase transition is observed. We demonstrate that the reaction rate is the crucial factor determining the occurrence of the p(2 × 1)O phase and vanishing of the 3 × 3 R 30 O ° with decrease of temperature. The results indicate that the reaction proceeds inside both the p(2 × 2)O and 3 × 3 R 30 O ° phases, but on the perimeter of the domains of p(2 × 1)O structure.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3ec6e1c612b3fc3b33424119ffaa47f7 https://doi.org/10.1016/j.cattod.2006.02.081 Zobrazit plný text záznamu Full Text from ScienceDirect