With regard to general chemical concepts, certain fundamental reaction principles were successfully proved and derived within a rigorous mathematical framework by using conceptual density functional theory (cDFT) . Among others, well-known examples include the hard/soft acids and bases principle as well as certain insights into redox reactions , aromaticity and frontier molecular orbital theory in combination with nucleophilic, electrophilic and radical attack reactions . Due to the introduction of certain local and global molecular descriptors , also further chemical reaction principles in terms of the '|∆µ| big is good' (DMB) rule as well as maximum hardness (MHP) and minimum electrophilicity principles (MEP) were derived . The corresponding principles provided more insight into the direction of chemical reactions in accordance with the underlying electronic properties. Overall, it has been shown that the description of chemical reactions using cDFT is particularly suitable for unperturbed early transition states, bound or solvated states or the calculation of solvent descriptor values such as donor numbers or Hildebrand solubility parameters . On the basis of these earlier results and in view of the similarity between the consideration of catalytic and previously studied redox reactions , we can assume that comparable concepts from cDFT are also applicable for the description of catalytic adsorption and desorption mechanisms.