A temperature dependent ZGB-like model: entropic sampling simulations
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2022
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Resumo
By means of entropic sampling simulations we study a ZGB-like model. We consider
an attractive nearest-neighbor CO–CO interaction when adsorbed on the system. We
also take into account an attraction between oxygen atoms, but of lesser intensity. In
analyzing the effect of the temperature increase in our catalytic system, we extract the
temperature at which the output of CO is very large, which we call the critical desorption
temperature. This output is abrupt, and our results lead to the conclusion that this
transition from a CO poisoned state to a state in which the lattice sites are occupied
by oxygen atoms, vacancies, and a few CO units, is a first order phase transition. A
finite-size scaling analysis was performed to extract the critical desorption temperature
for an infinite system.
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ZGB model, Phase transition, Entropic sampling, Desorption temperature
Citação
SANTOS, E. D. et al. A temperature dependent ZGB-like model: entropic sampling simulations. Physica A: statistical mechanics and its application, Amsterdam, v. 589, e126663, 2022.
DOI: 10.1016/j.physa.2021.126663. Disponível em: https://www.sciencedirect.com/science/article/pii/S0378437121009006. Acesso em: 11 set. 2023.