Abstract
Charge-transfer and molecular adsorption energy have been modeled by density functional theory with the optB88-vdw functional for a large series of thiophene/transition-metal (TM) combinations. We note an offset in a direct scaling relationship exhibited between these properties sufficient to separate the TMs into two distinct groups. The difference in relationship is shown to correlate strongly with different trends in thiophene hydrodesulfurization when catalyzed by corresponding monometallic transition-metal-sulfides.