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Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS(001), (011), and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study
[Image: see text] Layered transition-metal chalcogenides have emerged as a fascinating new class of materials for catalysis. Here, we present periodic density functional theory (DFT) calculations of the adsorption of thiophene and the direct desulfurization reaction pathways on the (001), (011), and...
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| Publicat a: | J Phys Chem C Nanomater Interfaces |
|---|---|
| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American Chemical
Society
2017
|
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5767879/ https://ncbi.nlm.nih.gov/pubmed/29348782 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.7b08711 |
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