P
Pascal Raybaud
Researcher at French Institute of Petroleum
Publications - 176
Citations - 10815
Pascal Raybaud is an academic researcher from French Institute of Petroleum. The author has contributed to research in topics: Catalysis & Density functional theory. The author has an hindex of 52, co-authored 165 publications receiving 9581 citations. Previous affiliations of Pascal Raybaud include Pierre-and-Marie-Curie University & Chimie ParisTech.
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Use of DFT to achieve a rational understanding of acid–basic properties of γ-alumina surfaces
TL;DR: Digne et al. as mentioned in this paper investigated acid-basic properties of three relevant γ-alumina surfaces, taking into account the temperature-dependent hydroxyl surface coverages.
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Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study
Mathieu Digne,Mathieu Digne,Mathieu Digne,Philippe Sautet,Philippe Sautet,Pascal Raybaud,Patrick Euzen,Hervé Toulhoat +7 more
TL;DR: Using density functional (DFT) calculations, the authors in this article proposed realistic models of γ-alumina (110 and 100) surfaces accounting for hydroxylation/dehydylation processes induced by temperature effects, leading to an accurate assignment of the OH stretching frequencies observed by infrared (IR) spectroscopy.
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Theoretical Study of the Dehydration Process of Boehmite to γ-Alumina
Xénophon Krokidis,Pascal Raybaud,Anne-Elisabeth Gobichon,Bernadette Rebours,Patrick Euzen,Hervé Toulhoat +5 more
TL;DR: In this article, a step-by-step mechanism for the structural transformation of boehmite (AlOOH) taking place under calcination and leading to γ-alumina (γ-Al2O3) has been investigated theoretically.
PRIORITY COMMUNICATION Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study
TL;DR: Digne et al. as discussed by the authors proposed a DFT study on hydroxyl groups on γ-Alumina surfaces. But they did not consider the effect of surface properties on the performance of the DFT.
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Ab initio study of the H2-H2S/MoS2 gas-solid interface : The nature of the catalytically active sites
TL;DR: In this article, the surface structure, chemical composition, and electronic properties of the MoS 2 edge surface under working conditions were investigated and it was shown that the nature and the concentration of the active sites as well as the shape of the MOS 2 crystallite can vary with the chemical potentials in the reactive atmosphere above the surface.