Monte Carlo simulations of controlled rate thermal analysis spectra. The influence of surface energetic heterogeneity and lateral interactions between adsorbed molecules

Monte Carlo simulations of controlled rate thermal analysis (CRTA) spectra are presented. Calculations are performed for a few kinds of energetically heterogeneous surface, characterized by symmetrical and unsymmetrical desorption energy distributions. It is shown that the shape of the CRTA spectra corresponds with the shape of integral form of desorption energy distribution on the surface. A simple way of estimation of the upper limit of desorption energy is proposed. The influence of lateral interactions on the shape of the CRTA spectra is also discussed. It is stated that strong attractive interactions cause the desorption temperature to be constant. As a result of repulsive interactions two steps on the desorption temperature curve are observed. For the case of repulsive interactions between the nearest-neighbors and next-nearest-neighbors the CRTA spectra do not reveal the existence of multiple steps, contrary to the classical thermodesorption spectra (TPD) where, in such a case, multiple peaks are observed.

Data and Resources

Additional Info

Field Value
Source ISSN: 0169-4332
Author Panczyk, Tomasz, Villiéras, Frédéric
Maintainer CCSD
Last Updated May 5, 2026, 20:40 (UTC)
Created May 5, 2026, 20:40 (UTC)
Identifier hal-00096611
Language en
contributor Insititute of Catalysis and Surface Chemistry ; Polska Akademia Nauk = Polish Academy of Sciences = Académie polonaise des sciences (PAN)
creator Panczyk, Tomasz
date 2005-05-05T00:00:00
harvest_object_id 5b341923-0180-4690-b0bc-b99cdcde47cd
harvest_source_id 3374d638-d20b-4672-ba96-a23232d55657
harvest_source_title test moissonnage SELUNE
metadata_modified 2025-02-11T00:00:00
relation info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2004.05.286
set_spec type:ART