Véronique Dufaud Has Been Active in Various Fields of Research In
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Guidelines to Achieving High Selectivity for the Hydrogenation of Α
Guidelines to achieving high selectivity for the hydrogenation of α,β-unsaturated aldehydes with bimetallic and dilute alloy catalysts − A review Mathilde Luneau,†,a Jin Soo Lim,†,a Dipna A. Patel,‡,a E. Charles H. Sykes,‡ Cynthia M. Friend,† and Philippe Sautet*,,§ † Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138, USA ‡ Department of Chemistry, Tufts University, Medford, MA 02155, USA Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, Los Angeles, CA 90095, USA § Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, CA 90095, USA * Email: [email protected] a These three authors contributed equally to this review. Abstract Selective hydrogenation of α,ß-unsaturated aldehydes to unsaturated alcohols is a challenging class of reactions, yielding valuable intermediates for the production of pharmaceuticals, perfumes, and flavorings. On monometallic heterogeneous catalysts, the formation of the unsaturated alcohols is thermodynamically disfavored over the saturated aldehydes. Hence, new catalysts are required to achieve the desired selectivity. Herein, the literature of three major research areas in catalysis is integrated as a step toward establishing the guidelines for enhancing the selectivity: reactor studies of complex catalyst materials at operating temperature and pressure; surface science studies of crystalline surfaces in ultrahigh vacuum; and first-principles modeling using density functional theory calculations. Aggregate analysis shows that bimetallic and dilute alloy catalysts significantly enhance the selectivity to the unsaturated alcohols compared to monometallic catalysts. This com- prehensive review focuses primarily on the role of different metal surfaces as well as the factors that promote the adsorption of the unsaturated aldehyde via its C=O bond, most notably by elec- tronic modification of the surface and formation of the electrophilic sites. -
Basic Research Needs for Catalysis Science
Basic Research Needs for Catalysis Science Report of the Basic Energy Sciences Workshop on Basic Research Needs for Catalysis Science to Transform Energy Technologies May 8–10, 2017 Image courtesy of Argonne National Laboratory. DISCLAIMER This report was prepared as an account of a workshop sponsored by the U.S. Department of Energy. Neither the United States Government nor any agency thereof, nor any of their employees or officers, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of document authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. Copyrights to portions of this report (including graphics) are reserved by original copyright holders or their assignees, and are used by the Government’s license and by permission. Requests to use any images must be made to the provider identified in the image credits. This report is available in pdf format at https://science.energy.gov/bes/community-resources/reports/ REPORT OF THE BASIC RESEARCH NEEDS WORKSHOP FOR CATALYSIS SCIENCE Basic Research Needs for Catalysis Science TO TRANSFORM ENERGY TECHNOLOGIES Report from the U.S. Department of Energy, Office of Basic Energy Sciences Workshop May 8–10, 2017, in Gaithersburg, Maryland CHAIR: ASSOCIATE CHAIRS: Carl A. -
Meet the Women of Catalysis Petra E
DOI:10.1002/cctc.201901187 Editorial Meet the Women of Catalysis Petra E. de Jongh,[a] Deryn E. Fogg,[b] Li-ZhuWu,[c] and Sandra Gonzµlez-Gallardo*[d] ChemCatChem celebrates the achievements of female-ledre- catalysis community. Women of Catalysis offers aresource to search groups in the field of catalysis. With this initiative, we aid in improving the representation of female scientific talent seek to highlight the breadth and depth of the best research on invited speaker lists, conference and editorial boards, and developed by women,and to increase its visibility in the wider as leaders in research consortia. As we approachthe end of another summer conference the dimethyl ether generation from syn- season, your Guest Editorslook back over many presentations thesis gas. After that, her research has describing exciting new advances in catalysis science. An been focusedonthe development of mul- added pleasure was the high proportion of outstanding contri- tifunctional catalysts for the generation of butions from female-led research groups from around the chemicals from ethanolinone-step pro- world. Nevertheless, agap remains between the depth of the cesses.Many different compounds have female talent pool, and the gender representation on invited been studied, for instance: butanol, isobu- speaker lists. This gap becomes increasingly apparent at the tene, propene, butadiene, ethyl acetate keynote andplenary level. Related to this issue is the low pro- and acetic acid. Most of these works were portion of females on conference and editorialboards, and as conducted in collaboration with the chemicalindustry.Physical leaders in research consortia. Scientific studies showthat excel- mixtures, mixed oxides, nanoparticles and single atoms on lent femalescientists are still much more likely to be underrat- oxides have been employed as catalysts. -
Philippe Sautet - Publications in Refereed International Journals from 1987 to December 2016
Philippe Sautet - Publications in refereed international journals From 1987 to December 2016 1) P. Sautet, O. Eisenstein, K.M. Nicholas "Theoritical analysis of the addition of nucleophiles to (h4-diene) MLn complexes". Organometallics, 6, 1850 (1987). 2) L. Salem, X. Chapuisat, G. Segal, P.C. Hiberty, C. Minot, C. Leforestier and P. Sautet "Chirality forces". Journal of the American Chemical Society, 109, 2887 (1987). 3) P. Sautet, O. Eisenstein and E. Canadell "Electronic structure and delocalization in oligomeric and polymeric dicobalthexacarbonyl-acetylene complexes". New journal of Chemistry, 11, 797 (1987). 4) P. Sautet and C. Joachim "Switching ability of a 3 level tight-binding system : the isolated and embedded case". Journal of Physics C 21, 3939 (1988). 5) P. Sautet and C. Joachim "Electronic transmission coefficient for the single-impurity problem in the Scattering-matrix approach". Physical Review B 38, 12238 (1988). 6) P. Sautet and C. Joachim "Electronic interference produced by a benzene embedded in a polyacetylene chain". Chemical Physics letters 153, 511 (1988). 7) P. Sautet, O. Eisenstein and E. Canadell "The electronic transmission coefficient as a tool for the analysis of the effect of impurities and defects on the electronic structure of polymers". Chemistry of Materials, 1, 225 (1989). 8) P. Sautet and C. Joachim "The Sixl-Higelin salicylideneaniline molecular switch revisited". Chemical Physics, 135, 99 (1989). 9) R.J. Cave, E.R. Davidson, P. Sautet, E. Canadell and O. Eisenstein "A theoretical Study of Models for X2Y2 Zintl Ions". Journal of the American Chemical Society, 111, 8105 (1989). 10) P. Sautet and C. Joachim "Calculation of the benzene on Rhodium STM images by the ESQC technique". -
Computational Studies Across Catalysis Carine Michel
Computational Studies Across Catalysis Carine Michel To cite this version: Carine Michel. Computational Studies Across Catalysis. Theoretical and/or physical chemistry. Ecole Normale Supérieure de Lyon, 2016. tel-01727176 HAL Id: tel-01727176 https://tel.archives-ouvertes.fr/tel-01727176 Submitted on 8 Mar 2018 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. HABILITATION À DIRIGER DES RECHERCHES Présentée le 8 juin 2016 En vue d’obtenir l’Habilitation à diriger des Recherches de l’Ecole Normale Supérieure de Lyon Par Carine MICHEL Computational Studies Across Catalysis Les Membres du Jury sont : Pr. Núria López Rapporteur Pr. Anastassia Alexandrova Rapporteur Dr. Dorothée Berthomieux Rapporteur Pr. Anne Milet Membre Pr. Christophe Coutanceau Membre Dr. Philippe Marion Membre Dr. Philippe Sautet Membre 2 ∑ ABSTRACT My research activities focus on the theoretical study of chemical re- activity catalysis and green chemistry. Based on models and simu- lations and strong collaborations with experimentalists, this research aims at establishing structure/catalytic activity relationships to promote a rational and efficient development of new catalysts in homogeneous catalysis, heterogeneous catalysis and electrocatalysis. My main am- bition is to improve the models and methodologies beyond their limits to provide a better understanding.