Fig. 4: Thiophene adsorption modes from theory.
From: Site-dependent reactivity of MoS2 nanoparticles in hydrodesulfurization of thiophene
Top and edge views of calculated minimum energy structures for the adsorption of thiophene on a the corner vacancy, b adjacent vacancy with S atom on the C location shifting from the bridge to top position, c adjacent vacancy with S atom on the M location dimerizing with the neighboring S atom, d adjacent vacancy similar to c but on a longer (six-atoms-long) edge, e middle (M) vacancy with the S atom on the second M location dimerizing with the neighboring S atom on a six-atom-long edge, and f contiguous vacancies on adjacent and middle location. The MoS2 nanoparticle show different adsorption configurations with their respective adsorption energy. The computed binding energies (BE) are with respect to the corresponding non-rearranged nanoparticle without the adsorbate (and thiophene in the gas phase). That is, the reference particle for a is one with a vacancy at the corner, for b–d is one with a vacancy at the A site, for e is one with a vacancy at the M site and f is one with vacancies at both A and M sites. Red arrows and dashed circles indicate the formation of S-dimers (S2). The green arrow points to the displaced S atom on the corner. Arrows and labels in blue indicate the edge length on the Mo-edge used in the calculation.
