A combined computational and experimental study of the adsorption of sulfur containing molecules on molybdenum disulfide nanoparticles
Combining density functional theory calculations and temperature programmed desorption (TPD) experiments, the adsorption behavior of various sulfur containing compounds, including C2H5SH, CH3SCH3, tetrahydrothiophene, thiophene, benzothiophene, dibenzothiophene, and their derivatives on the coord...
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| Other Authors: | , , , , , , , , , |
| Format: | Artículo |
| Language: | en_US |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://doi.org/10.1557/jmr.2018.309 https://www.cambridge.org/core/journals/journal-of-materials-research/article/combined-computational-and-experimental-study-of-the-adsorption-of-sulfur-containing-molecules-on-molybdenum-disulfide-nanoparticles/10CF7FE6ACA50791F8E00143C5838521 |
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| Summary: | Combining density functional theory calculations and temperature programmed desorption (TPD)
experiments, the adsorption behavior of various sulfur containing compounds, including C2H5SH,
CH3SCH3, tetrahydrothiophene, thiophene, benzothiophene, dibenzothiophene, and their
derivatives on the coordinately unsaturated sites of Mo27Sx model nanoparticles, are studied
systematically. Sulfur molecules with aromaticity prefer flat adsorption than perpendicular
adsorption. The adsorption of nonaromatic molecules is stronger than the perpendicular
adsorption of aromatic molecules, but weaker than the flat adsorption of them. With gradual
hydrogenation (HYD), the binding affinity in the perpendicular adsorption modes increases, while
in flat adsorption modes it increases first, then decreases. Significant steric effects on the
adsorption of dimethyldibenzothiophene were revealed in perpendicular adsorption modes. The
steric effect, besides weakening adsorption, could also activate the S–C bonds through
a compensation effect. Finally, by comparing the theoretical adsorption energies with the TPD
results, we suggest that HYD and direct-desulfurization path may happen simultaneously, but on
different active sites. |
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