Search Results - "SAUTET, P"

Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water by Réocreux, R., Girel, É., Clabaut, P., Tuel, A., Besson, M., Chaumonnot, A., Cabiac, A., Sautet, P., Michel, C.

“…The kinetic stability of any material in water relies on the presence of surface weak spots responsible for chemical weathering by hydrolysis. Being able to…”
Get full text

Anionic or Cationic S‑Doping in Bulk Anatase TiO2: Insights on Optical Absorption from First Principles Calculations by Harb, M, Sautet, P, Raybaud, P

“…Using first principles calculations, we investigate the structural, electronic, optical, and energetic properties of S-doped anatase TiO2 bulk systems. To…”
Get full text

Use of DFT to achieve a rational understanding of acid–basic properties of γ-alumina surfaces by Digne, M, Sautet, P, Raybaud, P, Euzen, P, Toulhoat, H

“…In a recent priority communication [M. Digne et al., J. Catal. 211 (2002) 1], we proposed the first ab initio constructed models of γ-alumina surfaces. Using…”
Get full text

Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations by Harb, M, Sautet, P, Raybaud, P

“…Extension of the absorption properties of TiO2 photocatalytic materials to the visible part of the solar spectrum is of major importance for energy and…”
Get full text

Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale by Jahnke, T., Futter, G., Latz, A., Malkow, T., Papakonstantinou, G., Tsotridis, G., Schott, P., Gérard, M., Quinaud, M., Quiroga, M., Franco, A.A., Malek, K., Calle-Vallejo, F., Ferreira de Morais, R., Kerber, T., Sautet, P., Loffreda, D., Strahl, S., Serra, M., Polverino, P., Pianese, C., Mayur, M., Bessler, W.G., Kompis, C.

“…Proton Exchange Membrane Fuel Cells (PEMFC) are energy efficient and environmentally friendly alternatives to conventional energy conversion systems in many…”
Get full text

Titania-Supported Catalysts for Levulinic Acid Hydrogenation: Influence of Support and its Impact on γ-Valerolactone Yield by Ruppert, A. M., Grams, J., Jędrzejczyk , M., Matras-Michalska, J., Keller, N., Ostojska, K., Sautet, P.

“…A series of titania‐supported ruthenium and platinum catalysts was investigated in the levulinic acid hydrogenation towards γ‐valerolactone, a key reaction for…”
Get full text

Titania-Supported Catalysts for Levulinic Acid Hydrogenation: Influence of Support and its Impact on [gamma]-Valerolactone Yield by Ruppert, A M, Grams, J, Jdrzejczyk, M, Matras-Michalska, J, Keller, N, Ostojska, K, Sautet, P

“…A series of titania-supported ruthenium and platinum catalysts was investigated in the levulinic acid hydrogenation towards [gamma]-valerolactone, a key…”
Get full text

Platinum Nanoclusters Stabilized on γ-Alumina by Chlorine Used As a Capping Surface Ligand: A Density Functional Theory Study by Mager-Maury, C, Chizallet, C, Sautet, P, Raybaud, P

“…Controlling the size of metallic nanoclusters supported on an oxide support such as γ-alumina represents a challenging but important task in the case of noble…”
Get full text

Structural Characterization of the EtOH–TiCl4–MgCl2 Ziegler–Natta Precatalyst by D’Anna, V, Norsic, S, Gajan, D, Sanders, K, Pell, A. J, Lesage, A, Monteil, V, Copéret, C, Pintacuda, G, Sautet, P

“…The Ziegler–Natta polymerization is one major example of application of catalysis in industry. Since the first discovery of Ziegler and Natta, several…”
Get full text

Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study by Digne, M., Sautet, P., Raybaud, P., Euzen, P., Toulhoat, H.

“…Despite numerous experimental studies devoted to the acid–base properties of γ-alumina, the precise nature of surface acid sites remains unsolved. Using…”
Get full text

Chemisorption of Benzene on Pt(111), Pd(111), and Rh(111) Metal Surfaces:  A Structural and Vibrational Comparison from First Principles by Morin, C, Simon, D, Sautet, P

“…The adsorption mode of aromatic molecules on transition metal surfaces has an important implication in their catalytic transformation. As platinum, palladium,…”
Get full text

Influence of Sn additives on the selectivity of hydrogenation of α- β-unsaturated aldehydes with Pt catalysts: a density functional study of molecular adsorption by Delbecq, F, Sautet, P

“…In this study, the adsorption and the reactive properties of α- β-unsaturated aldehydes are studied by means of density functional calculations (DFT) on two…”
Get full text

A Density Functional Study of Adsorption Structures of Unsaturated Aldehydes on Pt(111): A Key Factor for Hydrogenation Selectivity by Delbecq, F., Sautet, P.

“…Various adsorption structures of acrolein (propenal), crotonaldehyde (2-butenal), and prenal (3-methyl-2-butenal) on Pt(111) are compared by means of…”
Get full text

Antibiotic-loaded tantalum may serve as an antimicrobial delivery agent by Sautet, P, Parratte, S, Mékidèche, T, Abdel, M P, Flécher, X, J-N Argenson, Ollivier, M

“…AimsThe aims of this study were to compare the mean duration of antibiotic release and the mean zone of inhibition between vancomycin-loaded porous tantalum…”
Get full text

Understanding the HIV-1 Protease Reactivity with DFT: What Do We Gain from Recent Functionals? by Garrec, J, Sautet, P, Fleurat-Lessard, P

“…The modeling of HIV-1 plays a crucial role in the understanding of its reactivity and its interactions with specific drugs. In this work, we propose a medium…”
Get full text

Intermediates in the hydrogenation of benzene to cyclohexene on Pt(1 1 1) and Pd(1 1 1): A comparison from DFT calculations by Morin, C., Simon, D., Sautet, P.

“…Catalytic hydrogenation of aromatic compounds is an important process in petroleum industry. Understanding it through experimental or theoretical research can…”
Get full text

Economic evaluation of porous metal cones in total knee arthroplasty by Mékidèche, T, Armoiry, X, Sautet, P, Dussart, C, Mandy, B

“…The use of porous metal cones (PMC) to fill bone loss during knee replacements is increasing, but these medical devices are not reimbursed in addition to…”
Get more information

Trends in the Chemisorption of Aromatic Molecules on a Pt(111) Surface:  Benzene, Naphthalene, and Anthracene from First Principles Calculations by Morin, C, Simon, D, Sautet, P

“…The adsorption of polycyclic aromatic hydrocarbons on transition metal surfaces is of great interest to understand the possibility of their hydrogenation or…”
Get full text

Highly selective hydrogenation of butadiene on Pt/Sn alloy elucidated by first-principles calculations by Vigné, F., Haubrich, J., Loffreda, D., Sautet, P., Delbecq, F.

“…DFT calculations reveal the atomic scale mechanism of butadiene hydrogenation on a platinum-tin alloy and explain the high selectivity toward butene. Reaction…”
Get full text

Images of Adsorbates with the Scanning Tunneling Microscope:  Theoretical Approaches to the Contrast Mechanism by Sautet, Philippe

“…Sautet reviews theoretical calculations that can bring insights to various questions when imaging adsorbates on a substrate. The discussion is limited to the…”
Get full text