A temperature dependent ZGB-like model: entropic sampling simulations

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dc.creatorSantos, E. D.
dc.creatorFerreira, Lucas de Souza
dc.creatorJorge, Lucas Nunes
dc.creatorLeão, Salviano de Araujo
dc.creatorCaparica, Álvaro de Almeida
dc.date.accessioned2023-11-13T12:32:52Z
dc.date.available2023-11-13T12:32:52Z
dc.date.issued2022
dc.description.abstractBy 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.
dc.identifier.citationSANTOS, 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.
dc.identifier.doi10.1016/j.physa.2021.126663
dc.identifier.issn0378-4371
dc.identifier.issne- 1873-2119
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0378437121009006
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.subjectZGB model
dc.subjectPhase transition
dc.subjectEntropic sampling
dc.subjectDesorption temperature
dc.titleA temperature dependent ZGB-like model: entropic sampling simulations
dc.typeArtigo

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