First principles surface thermodynamics of industrial supported catalysts in working conditions.

Ever stronger environmental concerns prompt the research in the area of heterogeneous catalysis to play an ever more crucial role to produce ever cleaner fuel from the refining of petroleum effluents. The catalytic active phase is often used in a dispersed state over a porous oxide material. This paper is a review of recent progress brought by periodic density functional theory (DFT) calculations in the area of two relevant industrial supported catalysts. We focus on two important supports used in the refining industry: anatase-TiO(2) and γ-alumina. According to the various reaction conditions, the presence of H(2)O, H(2) and H(2)S may change the surface states of the support. In particular, it is crucial to know and control the hydroxylation state depending on temperature and partial pressure of reactants (H(2)O, H(2), H(2)S). The support effects on the catalytic active phases are presented for MoS(2) particles, used in hydrodesulfurization catalysis, and for Pd particles, used in hydrogenation catalysis. It is shown how the wetting property and equilibrium morphology of the active phase depend on the support. A discussion on the impact for catalytic activities is provided.