Adsorptive desulfurization is a promising technique to meet the ever increasing constraints on sulfur in fuels.  A selective adsorbent for thiophenic derivative species will minimize the energy requirement for the process and can be used out at ambient conditions. Our previous experiments showed that at Ti-Ce mixed metal oxide (90%Ti, 10% Ce) is an effective material for the process. We use density functional theory (DFT) to characterize the interaction of thiophene and derivatives with metal oxide surfaces, and specifically examine the impact of oxidation state of the surface metal atoms on adsorption capacity. The adsorption of sulfur containing molecules like thiophene and its alkyl derivatives was studied on the (001), (101) and (100) surfaces of pure TiO2 (anatase) and Ce-doped TiO2. Computational results showed that over-oxidized surfaces, which are formed by the adsorption of oxygen to the surface Ti atoms, are the best for the adsorption process and are highly selective to the sulfur-containing compounds due to the formation of a sulfone-like species on the surface. Experiments were carried out to provide evidence for the computational results.

Selectivity of adsorption of thiophene and its derivatives on titania anatase surfaces: A density functional theory study

244th National Meeting (2012)

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