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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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Bibliografiske detaljer
Udgivet i:J Phys Chem C Nanomater Interfaces
Main Authors: Dzade, Nelson Y., de Leeuw, Nora H.
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2017
Online adgang: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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