MONTE CARLO STUDY OF SURFACE REACTIONS: BIDIRECTIONAL MONOMER-DIMER REACTION ON MODIFIED SURFACES

A. Patrykiejew (), J. Sawczuk, S. Sokołowski and P. Szabelski
Additional contact information
A. Patrykiejew: Faculty of Chemistry, MCS University, 20031 Lublin, Poland
J. Sawczuk: Faculty of Chemistry, MCS University, 20031 Lublin, Poland
S. Sokołowski: Faculty of Chemistry, MCS University, 20031 Lublin, Poland
P. Szabelski: Faculty of Chemistry, MCS University, 20031 Lublin, Poland

International Journal of Modern Physics C (IJMPC), 1999, vol. 10, issue 01, 205-225

Abstract: The Monte Carlo simulation method is used to study monomer-dimer bidirectional reactions on modified surfaces. The assumed model predicts that reaction leads to different products depending on the state of reacting molecules, which depends on the state of adjacent adsorbing sites. The model assumes that the catalyst surface is precovered by a certain amount of modifier, which partially deactivates the surface and changes the state of the adsorbed reactant species. It is demonstrated that the surface concentration of the modifier atoms and the topography of their distribution over the surface are both important factors which influence the behavior of systems considered in this paper. In particular, it has been found that the reaction direction, the reaction window location and its width depend strongly on the surface morphology. The results are in a good qualitative agreement with the experimentally observed changes in the direction of the methanol oxidation on the sulfur-modified Fe(100) catalyst.

Keywords: Surface reactions; Monte Carlo simulation; Deactivated surfaces (search for similar items in EconPapers)
Date: 1999
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183199000140
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:10:y:1999:i:01:n:s0129183199000140

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183199000140

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().