Philippe Sautet

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The stability and reactivity of ϵ, χ, and θ iron carbide phases in Fischer-Tropsch synthesis (FTS) catalysts as a function of relevant reaction conditions was investigated by a synergistic combination of experimental and theoretical methods. Combined in situ X-ray Absorption Fine Structure Spectroscopy/X-ray Diffraction/Raman Spectroscopy was applied to(More)
A good heterogeneous catalyst for a given chemical reaction very often has only one specific type of surface site that is catalytically active. Widespread methodologies such as Sabatier-type activity plots determine optimal adsorption energies to maximize catalytic activity, but these are difficult to use as guidelines to devise new catalysts. We introduce(More)
Platinum is a prominent catalyst for a multiplicity of reactions because of its high activity and stability. As Pt nanoparticles are normally used to maximize catalyst utilization and to minimize catalyst loading, it is important to rationalize and predict catalytic activity trends in nanoparticles in simple terms, while being able to compare these trends(More)
The search for improved heterogeneous catalysts is an important but difficult task. Scaling relations between the adsorption energies of reaction intermediates greatly facilitate the computational design of catalysts. However, this methodology does not currently incorporate structure sensitivity and hence cannot describe adequately the overall activity of(More)
A combined use of DFT periodic calculations and spectroscopic studies (IR and solid-state NMR) shows that a gamma-alumina treated at 500 degrees C under high vacuum contains surface defects, which are very reactive toward H2 or CH4. The reaction of H2 on defect sites occurs at low temperature (ca. 25 degrees C) on two types of Al atoms of low coordination(More)
The usual empirical rule stating that the C=C bond is more reactive than the C=O group for catalytic hydrogenations of unsaturated aldehydes is invalidated from the present study. Density functional theory calculations of all the competitive hydrogenation routes of acrolein on Pt(111) reveals conversely that the attack at the C=O bond is systematically(More)
Dinitrogen selectively binds to tri-coordinate Al(III) sites of the (110) termination of γ- and δ-alumina, the "defects" responsible for the low temperature dissociation of methane. Similar observations on η-Al(2)O(3) and extra framework aluminium of microporous aluminosilicates also suggest the presence of Al(III) sites on these materials.
Finding an ideal photocatalyst for achieving efficient overall water splitting still remains a great challenge. By applying accurate first-principles quantum calculations based on DFT with the screened non-local hybrid HSE06 functional, we bring rational insights at the atomic level into the influence of non-stoichiometric compositions on essential(More)
Using recent well-defined models of gamma-Al2O3 surfaces, we study the interaction of single Pd atoms with gamma-Al2O3 surfaces corresponding to realistic pretreatment conditions by means of density functional theory periodic calculations. For relevant hydroxylation states of the surface, we determine potential energy surfaces (PES) that depict the(More)