Topological Analysis of the Interactions between Organic Molecules and Co(Ni)MoS Catalytic Active Phases.

The adsorption modes of toluene, 2,3-dimethylbut-1-ene, and 2-methylthiophene on the edges of Co(Ni)MoS nanocrystallites has been investigated with the ELF topological approach of chemical bonding. The chemisorbed modes are characterized by the formation of bonding basins linking the substrate to the catalytic sites. The electronic rearrangements within the substrate are discussed. It is shown that a unique electronic descriptor, namely the metallic atomic basin contribution to the substrate ELF basins, provides a sizable correlation with the interaction energy.