Understanding the adsorption nature and reactions of molecules at metal surfaces or graphene sheets is vital for heterogeneous catalysis or battery materials, which might bridge the industrial needs for material properties and aging processes. This workflow combines four different WaNos to absorb a set of molecules over a chosen metallic surface or graphene layer. The simulation is performed within the DFT approach, and the surface generation is fully automatized and supports any surface type for any atomic species.
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