How to Calculate Adsorption Energy using Quantum ESPRESSO and DFT? [TUTORIAL]
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YouTubePhys Whiz
How to Calculate Adsorption Energy using Quantum ESPRESSO and DFT? [TUTORIAL]
In this new tutorial, I'll be showing you how to use Quantum Espresso and Density Functional Theory (DFT) to calculate the adsorption energy of a molecule on a surface/slab using the water molecule (H2O) on a lithium hydride (LiH) surface as an example. This is a really important calculation in surface science and catalysis research. We'll be ...
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