Cockayne, E.
(2018),
Contribution of Density Functional Theory to Microporous Materials for Carbon Capture, Materials and Processes for CO2 Capture, Conversion, and Sequestration, Wiley, Hoboken, NJ, [online], https://doi.org/10.1002/9781119231059.ch8
(Accessed October 9, 2025)
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Contribution of Density Functional Theory to Microporous Materials for Carbon Capture
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Abstract
In this Chapter, we give a brief overview of how density functional theory (DFT) calculations have contributed to better understanding of the structure, dynamics, and thermodynamics of microporous materials for carbon capture and the interactions of carbon dioxide with these systems. DFT calculations naturally complement experimental studies of microporous materials, and the use of DFT in these systems has been covered in several review articles. This Chapter emphasizes the variety of microporous materials systems, DFT calculations, and applications of DFT that are possible.Citation
Materials and Processes for CO2 Capture, Conversion, and Sequestration
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Wiley, Hoboken, NJ
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Book Chapters
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Keywords
carbon capture, Density functional theory, microporous materials, MOFs
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Created August 6, 2018, Updated February 1, 2019