PPGCM/CCIM

Uma banca de DEFESA de DOUTORADO foi cadastrada pelo programa.
DISCENTE: ANTONIO DOUGLAS DA SILVA GUEDES LIMA
DATA: 19/10/2026
HORA: 14:30
TÍTULO: Computational screening of Metal-Organic Frameworks for CO2 adsorption and CO2/H2 separation from biogas
PALAVRAS-CHAVES: High-throughput computational screening; metal–organic frameworks; CO₂ adsorption; CO2/H2 separation; CALF-20.
PÁGINAS: 182
GRANDE ÁREA: Multidisciplinar
ÁREA: Materiais
RESUMO: The increasing concentration levels of carbon dioxide (CO₂) in the atmosphere, primarily driven by the extensive use of coal and fossil fuels as energy sources, constitute one of the primary drivers of global warming and climate change, imposing severe environmental, economic, and societal impacts. In response to this scenario, international agreements have established ambitious emission reduction targets, underscoring the urgent need for technologies capable of mitigating CO₂ emissions. Within this framework, hydrogen (H₂) has emerged as a key energy vector for the transition to a low-carbon energy system due to its high energy density and clean profile when produced sustainably. To integrate hydrogen production and effective carbon capture, strategies that adopt renewable sources such as biogas via the dark fermentation process, combined with CO₂/H₂ separation and purification technologies, are being explored. Adsorption processes using solid nanoporous materials as CO2 capture technologies have gained prominence, and metal–organic frameworks (MOFs) have attracted considerable attention owing to their tunable geometrical and chemical properties. However, the diversity of MOFs presents significant challenges for rational material selection using conventional experimental approaches, which makes advanced computational screening methodologies necessary. In this study, an integrated high-throughput computational screening (HTCS) strategy combined with Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) simulations was adopted to investigate MOFs for CO₂ adsorption and CO₂/H₂ separation. As a result, detailed evaluations of adsorption and selectivity metrics under industrial gas separation conditions were conducted. A quantitative analysis based on simulated performance metrics enabled the identification and ranking of the best-performing MOFs for CO₂ adsorption and CO₂/H₂ separation. Prominent MOFs identified in this study, such as LIRVAK, BUKMUQ, YICDAR, DABMUR, ZIKJOU, and others, align with experimental results reported in the literature for CO₂ capture and separation across different gas compositions, reinforcing the screened approach adopted. Additional simulations using the MOF CALF-20 as a reference allowed clarification of important capture mechanisms and active adsorption sites of CO₂, as well as its capability to perform CO₂/H₂ separation considering the 20:80 gas ratio as present in the biogas dark fermentation process. The results establish structure–property relationships that support the database search process and guide the rational design of advanced porous materials for carbon capture and hydrogen purification in sustainable energy systems.
MEMBROS DA BANCA:
Interno - 1655367 - ADENILSON OLIVEIRA DOS SANTOS
Externo à Instituição - JAVIER ALEXANDER GOMEZ GOMEZ - UPC
Externo à Instituição - LUCIANO TAVARES DA COSTA - UFF
Presidente - 2326984 - MATEUS RIBEIRO LAGE
Co-orientador externo à instituição - STANISLAV RAYKOV STOYANOV - NENHUMA
Interno - 752.182.752-04 - TARCISO SILVA DE ANDRADE FILHO