Using DFT Models of Thiophene Adsorption at Transition Metal Interfaces to Interpret Periodic Trends in Thiophene Hydrodesulfurization on Transition Metal Sulfides

  • Walter Malone
  • William E. KadenEmail author
  • Abdelkader KaraEmail author


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.

Graphic Abstract


Desulfurization Thiophene Transition metals Volcano plot Density functional theory 



This work was supported by the U.S. Department of Energy Basic Energy Science under Contract No DE-FG02-11ER16243. This research used resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy. For WEK’s contributions, acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund for support (or partial support) of this research.

Supplementary material

10562_2019_2864_MOESM1_ESM.docx (55 kb)
Supplementary material 1 (DOCX 56 kb)


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Authors and Affiliations

  1. 1.Physics DepartmentUniversity of Central FloridaOrlandoUSA
  2. 2.Renewable Energy and Chemical Transformations ClusterUniversity of Central FloridaOrlandoUSA

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