Adsorption of carbon dioxide on calcium oxide

CO2 molecules interact with the (001) surface of CaO, a mineral also called quicklime. You can see how the stable (and linear) molecule is changed into a bent configuration and why it is now eager to undergo a chemical reaction. This is a general phenomenon of heterogeneous catalysis.

For more details see our recent “NOMAD Success Story”.

CO2@CaO, Zukunft Digital

Shows the reaction of gaseous CO2 to CaO(001) surface.

Corresponding material: CaO - space group 225 (explore in NOMAD Encyclopedia)

Dataset provided by Dr Sergey Levchenko (Theory department, Fritz Haber Institute of the Max Planck Society)

Simulation parameters

-From NOMAD Usecase 1
-Molecular Dynamics (MD) simulation
-35 atoms (1 CO2 molecule, two layer 4x4 CaO solid)
-Fixed bottom layer
-423 timesteps