An official website of the United States government
Here’s how you know
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
Contribution of Density Functional Theory to Microporous Materials for Carbon Capture
Published
Author(s)
Eric J. Cockayne
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
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 June 5, 2023)