Work

Coke Deposition in CHA Zeolite Predicted by CO 2 Adsorption Isotherms and Molecular Simulation

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide Molecular sieves used in catalytic and adsorptive processes in the petroleum/petrochemical industry are subject to deactivation by coke deposition. Here, we apply CO 2 adsorption isotherms associated with molecular simulation models to extract additional information from the coke deactivation process. We developed a predictive molecular simulation model for naturally occurring zeolite CHA with multiple cation mixtures. The model was validated based on experimental CO 2 adsorption isotherms. N -heptane, benzene and naphthalene were tested as model coke molecules to describe deactivation as a function of carbon concentration. The n -heptane molecule was the one that best represented coke from the available experimental data. In addition to predicting deactivation, the combined use of CO 2 adsorption isotherms with the molecular simulation model can discriminate the nature of coke molecules. The procedure described can be applied to other molecular sieve structures, in catalysis and adsorption, and to other model molecules for coke.

Source: ACS Omega

DOI: 10.1021/acsomega.5c06379

Authors: Daniel V. Gonçalves, Beatriz O. Nascimento, Hilldyson M. Levy, Moises Bastos-Neto, Sebastião M. P. Lucena

Institution: Universidade Federal do Ceará

Language: English

Topic: Zeolite Catalysis and Synthesis

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,935

Funders: Coordenação de Aperfeiçoamento de Pessoal de Nível Superior, Conselho Nacional de Desenvolvimento Científico e Tecnológico, Fundação Cearense de Apoio ao Desenvolvimento Científico e Tecnológico