title: Study of hydrodesulfurization by transition metal sulfides by means of the Laplacian of the electronic charge density.
abstract: The typical volcano plot for the catalytic hydrodesulfurization activity of transition metal sulfides (TMSs) results from different nature of the TM-S interactions in layered and isotropic TMSs. This was the conclusion of a topological analysis of the Laplacian of the electronic charge density of 4d TMSs. For layered TMSs (for example MoS2), the S atom of thiophene interacts with a local charge concentration on the TM (as shown in the picture) whereas in the case of isotropic TMSs, such as RuS2, it interacts with a local charge minimum.
authors.affiliation: Centro de Quimica IVIC, Caracas, Venezuela. yaray@ivic.ve
authors.forename: Y
authors.initials: Y
authors.lastname: Aray
authors.forename: J
authors.initials: J
authors.lastname: Rodríguez