A perspective on the catalytic hydrogenation of aromatics by Co(Ni)MoS phases

Autor: Hervé Toulhoat

Publikováno v: Journal of Catalysis. 403:121-130

Hydrogenation of aromatics by catalytic hydroprocessing is necessary in the upgrading of fossil hydrocarbons into fuels and bases for petrochemistry. In this paper the meaning and applicability are discussed of the “rim-edge” model, the outstandi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::68d7c502868c4222c7245960ab0d2bd4
https://doi.org/10.1016/j.jcat.2021.01.020

Nanosized Layered TOT Magnesium Silicates: Equilibrium Morphologies and Surface Speciation, a Computational and Experimental Study

Autor: Longfei Lin, Guillaume Laugel, Dalil Brouri, Hervé Toulhoat, Jean-Marc Krafft, Hélène Lauron-Pernot, Yannick Millot

Publikováno v: Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (44), pp.26965-26979. ⟨10.1021/acs.jpcc.9b06794⟩

International audience; The morphology, surface speciation, NMR, and IR spectroscopic properties of nanosized layered magnesium silicate isostructural to talc at equilibrium in an aqueous environment were computed from first principles. The theoretic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fe8a4946418b97aee6a7f5f1bee616d
https://doi.org/10.1021/acs.jpcc.9b06794

Complementarity of Density Functional Theory and Nuclear Magnetic Resonance Tools To Probe the Nano-Layered Silicates Surface Chemistry and Morphology

Autor: Pierre Micoud, Maguy Jaber, Virginie Herledan, François Martin, Hervé Toulhoat, Elisa S. Gomes, Guillaume Laugel, Hélène Lauron-Pernot, Yannick Millot, Mathilde Poirier

Publikováno v: Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2020, 124 (1), pp.267-286. ⟨10.1021/acs.jpcc.9b05903⟩
Journal of Physical Chemistry C, 2020, 124 (1), pp.267-286. ⟨10.1021/acs.jpcc.9b05903⟩

International audience; By combining experimental, spectroscopic, structural, and physical characterizations and extensive density functional theory simulations, unprecedented insight is gained on the local surface properties of synthetic talc nanopa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe1143b85fc58bc2264e03094785e79e
https://hal.sorbonne-universite.fr/hal-02457727

Prediction of optimal catalysts for a given chemical reaction

Autor: Pascal Raybaud, Hervé Toulhoat

Publikováno v: Catalysis Science & Technology
Catalysis Science & Technology, Royal Society of Chemistry, 2020, 10 (7), pp.2069-2081. ⟨10.1039/C9CY02196E⟩

We reveal a correlation between the M-X bond energy descriptor EMX for the optimal catalyst in a family of stoichiometry MiXj, and an intensive quantity defined as the standard enthalpy of the catalyzed reaction normalized to one mole of element X tr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92d3bb2fc7176d5bb4ad61bfebce94e6

Aspects of Asphaltene Aggregation Obtained from Coarse-Grained Molecular Modeling

Autor: Erich A. Müller, George Jackson, Hervé Toulhoat, Julio F. Jover, Carlos Nieto-Draghi, Andrew J. Haslam, Amparo Galindo

Publikováno v: Energy & Fuels. 29:556-566

We have performed a molecular-simulation-based study to explore some of the underlying mechanisms of asphaltene aggregation. The daunting complexity of the crude oil + asphaltene system precludes any type of meaningful molecular simulation unless som

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::773ffd8c0331290b7298ef0f15eb43ef
https://doi.org/10.1021/ef502209j