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From the Surface Structure to Catalytic Properties of Al 5 Co 2 (21̅0): A Study Combining Experimental and Theoretical Approaches

Abstract : Replacing noble metal catalysts with inexpensive, environmentally harmless, active, selective and stable substitutes, is a great challenge for the chemical industry. In this paper, the noble metal-free Al5Co2(210) complex intermetallic surface is experimentally identified as active and selective for the semi-hydrogenation of butadiene. The catalyst surface structure and chemical composition are determined by experimental techniques-surface X-ray diffraction (SXRD), scanning tunneling microscopy (STM)-combined with ab initio calculations. Theoretical investigations of the adsorption properties under reaction conditions demonstrate that the surface Co atomic density drastically impacts the thermodynamic feasibility of the hydrogenation reaction, and they provide information on the reaction mechanism. This work offers insights for the rational design of Al-based catalysts for hydrocarbon hydrogenation reactions.
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Submitted on : Friday, September 11, 2020 - 12:29:23 PM
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Corentin Chatelier, Yves Garreau, Laurent Piccolo, Alina Vlad, Andrea Resta, et al.. From the Surface Structure to Catalytic Properties of Al 5 Co 2 (21̅0): A Study Combining Experimental and Theoretical Approaches. Journal of Physical Chemistry C, American Chemical Society, 2020, ⟨10.1021/acs.jpcc.9b09675⟩. ⟨hal-02478625⟩

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