CHEM 870 Tutorial 6b: Binding Energy, DFT, and CO2 Capture II
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Abstract
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.
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