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Thiophene adsorption studies on clean and hydrogen-preadsorbed MoS2(100) surface

Jayamurthy, M and Vasudevan, S (1997) Thiophene adsorption studies on clean and hydrogen-preadsorbed MoS2(100) surface. In: Catalysis Letters, 44 (1-2). pp. 51-56.

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Abstract

It is known from temperature-programmed desorption studies that the binding energy of thiophene over Mo/gamma-Al2O3 and Co-Mo/gamma-Al2O3, hydrodesulfurization catalysts, is lower in the presence of hydrogen. The adsorption of thiophene on clean and hydrogen-adsorbed MoS2 was modelled using extended Huckel tight binding band structure calculations. In the eta(1) adsorption configuration the calculations show a lower binding energy for adsorption on the hydrogen-preadsorbed surface similar to that observed experimentally. The lowering is due to an increased occupancy of the Mo density of states in the presence of hydrogen.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Springer.
Keywords: hydrodesulfurization catalysts;molybdenumdisulfide;extended Huckel calculations
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Ms V Mangala
Date Deposited: 22 Jun 2011 05:47
Last Modified: 22 Jun 2011 05:47
URI: http://eprints.iisc.ac.in/id/eprint/38549

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