Surface phase transitions at O and CO catalytic reaction on Pd(1 1 1)

E. E. Tornau; V. Petrauskas; G. Zvejnieks

doi:10.1016/j.cattod.2006.02.081

Surface phase transitions at O and CO catalytic reaction on Pd(1 1 1)

E. E. Tornau^*
, V. Petrauskas
, G. Zvejnieks

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Center for Physical Sciences and Technology

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

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 → sqrt(3) × sqrt(3) R 30_O ° and p (2 × 2)_O → sqrt(3) × sqrt(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 sqrt(3) × sqrt(3) R 30_O ° with decrease of temperature. The results indicate that the reaction proceeds inside both the p(2 × 2)_O and sqrt(3) × sqrt(3) R 30_O ° phases, but on the perimeter of the domains of p(2 × 1)_O structure.

Original language	English
Pages (from-to)	62-68
Number of pages	7
Journal	Catalysis Today
Volume	116
Issue number	1
DOIs	https://doi.org/10.1016/j.cattod.2006.02.081
Publication status	Published - 30 Jul 2006

Keywords

Catalytic reaction
CO oxidation
Kinetic Monte Carlo method
Pd(1 1 1) surface
Phase transitions

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10.1016/j.cattod.2006.02.081

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@article{30150a2f72f345e8a759d8c72f37cab6,

title = "Surface phase transitions at O and CO catalytic reaction on Pd(1 1 1)",

abstract = "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 → sqrt(3) × sqrt(3) R 30O ° and p (2 × 2)O → sqrt(3) × sqrt(3) R 30O ° → 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 sqrt(3) × sqrt(3) R 30O ° with decrease of temperature. The results indicate that the reaction proceeds inside both the p(2 × 2)O and sqrt(3) × sqrt(3) R 30O ° phases, but on the perimeter of the domains of p(2 × 1)O structure.",

keywords = "Catalytic reaction, CO oxidation, Kinetic Monte Carlo method, Pd(1 1 1) surface, Phase transitions",

author = "Tornau, \{E. E.\} and V. Petrauskas and G. Zvejnieks",

year = "2006",

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day = "30",

doi = "10.1016/j.cattod.2006.02.081",

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T1 - Surface phase transitions at O and CO catalytic reaction on Pd(1 1 1)

AU - Tornau, E. E.

AU - Petrauskas, V.

AU - Zvejnieks, G.

PY - 2006/7/30

Y1 - 2006/7/30

N2 - 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 → sqrt(3) × sqrt(3) R 30O ° and p (2 × 2)O → sqrt(3) × sqrt(3) R 30O ° → 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 sqrt(3) × sqrt(3) R 30O ° with decrease of temperature. The results indicate that the reaction proceeds inside both the p(2 × 2)O and sqrt(3) × sqrt(3) R 30O ° phases, but on the perimeter of the domains of p(2 × 1)O structure.

AB - 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 → sqrt(3) × sqrt(3) R 30O ° and p (2 × 2)O → sqrt(3) × sqrt(3) R 30O ° → 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 sqrt(3) × sqrt(3) R 30O ° with decrease of temperature. The results indicate that the reaction proceeds inside both the p(2 × 2)O and sqrt(3) × sqrt(3) R 30O ° phases, but on the perimeter of the domains of p(2 × 1)O structure.

KW - Catalytic reaction

KW - CO oxidation

KW - Kinetic Monte Carlo method

KW - Pd(1 1 1) surface

KW - Phase transitions

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DO - 10.1016/j.cattod.2006.02.081

M3 - Article

AN - SCOPUS:33745200050

SN - 0920-5861

VL - 116

SP - 62

EP - 68

JO - Catalysis Today

JF - Catalysis Today

IS - 1

ER -

Surface phase transitions at O and CO catalytic reaction on Pd(1 1 1)

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Keywords

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