[QE-users] Guidance Required for modelling CO2 adsorption on CaO

[Saiyed Tasnim Md Fahim]

Hello Team,

I need some guidance for modelling CO2 adsorption on CaO surface.

My sample is Ni/CaTiO3/CaO and CO2 is captured in the CaO. Bulk phase is
calcite (CaCO3) and the surface is monodentate carbonate. I want to build
this model using DFT, but don't know where to start.

Could you please tell me where to start and what processes I need to follow
to build this model specifically?

Thank you.

Sincerely,
Saiyed Tasnim Md Fahim,
Ph.D. Student,
Environmental Engineering,
University of Southern California.
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