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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