Correlation of the Topology of the Electron Density of Pyrite-Type Transition Metal Sulfides with Their Catalytic Activity in Hydrodesulfurization

Abstract

A typical volcano plot was obtained for the catalytic hydrodesulfurization (HDS) activity of transition metal sulfides (TMS) as a function of the electron density ρ(r) at the M−S bond critical points. By using a bond concept rigorously defined by the topological theory of ρ(r), the consistency of TMS-catalyzed HDS with the Sabatier principle was established; that is, pyrite-type TMSs with intermediate ρ(r) values at the M−S bond critical points are predicted to be the most active catalysts.