The main goal of these activities is to calculate the binding energy of CO₂ to linker molecules in metal organic frameworks (MOFs). CO₂ is a greenhouse gas. One necessary component of combating climate change is removing CO₂ from the atmosphere. We will use density functional theory (DFT) “blindly” for our calculations without any background discussion.

Researchers should cite this work as follows:

• Nicole Adelstein (2021), "CHEM 870 Tutorial 6a: Binding Energy, DFT, and CO2 Capture I," https://nanohub.org/resources/35713.

  BibTex | EndNote

1. ab initio
2. atomic structure
3. binding energy
4. chemistry
5. CO2 capture
6. computational chemistry
7. density functional theory (DFT)
8. Gaussian software
9. geometry optimization
10. materials science
11. metal organic frame works