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Theoretical studies of the CO2 capture in atmospheric gas by porous nanoparticles

Grant number: 19/08465-9
Support type:Scholarships in Brazil - Master
Effective date (Start): July 01, 2019
Effective date (End): December 31, 2020
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Kaline Rabelo Coutinho
Grantee:Alexsander Carvalho Vendite
Home Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated research grant:17/11631-2 - Computational material science and chemistry, AP.PCPE

Abstract

The intense industrial development caused the emission of large amounts of carbon dioxide (CO2) to the atmosphere, especially in urban areas. This gas contributes significantly to the greenhouse effect, thus the proportion of CO2 molecules in the atmosphere composition should be limited. So it is highly important, on behalf of an environmental point of view, the possibility to remove part of the atmospheric CO2 from polluted areas. Furthermore, this gas can be used in other procedures to generate energy. One important condition to proceed with the capture is under atmospheric pressure; therefore specific characteristics are needed on the material able to perform such task, for example chemical affinity and porosity. The class of materials named Metal-Organic Frameworks (MOFs) has an immense variety of structures, including those important for the CO2 capture. There are experimental results of a considerable CO2 capture capacity of the MOF zinc-methylimidazolate framework-8 (ZIF-8) in literature. However, the studies made through molecular mechanics simulations do not evaluate the effect of the surface of ZIF-8 on the capture. Thus, this project address the CO2 capture potential of ZIF-8, highlighting the composition and charge distribution of the surface atoms. The capture will be considered under atmospheric pressure, with diverse conditions of the ZIF-8 surface, of temperature and of gas humidity. In addition, the interaction of other abundant atmospheric gases, N2, O2, H2O and Ar, with ZIF-8 will be evaluated. To do so, (i) classical molecular simulations will be made, through the Monte Carlo method, (ii) first principle dynamics, with the Born-Oppenheimer Molecular Dynamics (BOMD), and (iii) quantum calculations, by the Density Functional Theory (DFT) method. Comparing the results among all approaches and the available experimental data, on the literature, it will be possible to evaluate the method shaped in this work. In addition, thorough analysis will be performed to understand the interactions and structuring of the captured CO2 molecules in ZIF-8.