Use of DFT to achieve a rational understanding of acid–basic properties of γ-alumina surfaces
Digne, M, Sautet, P, Raybaud, P, Euzen, P, Toulhoat, H
Published in Journal of catalysis (15.08.2004)
Published in Journal of catalysis (15.08.2004)
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Journal Article
Periodic trends in the selective hydrogenation of styrene over silica supported metal catalysts
Corvaisier, F., Schuurman, Y., Fecant, A., Thomazeau, C., Raybaud, P., Toulhoat, H., Farrusseng, D.
Published in Journal of catalysis (01.11.2013)
Published in Journal of catalysis (01.11.2013)
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Journal Article
Effects of morphology on surface hydroxyl concentration: a DFT comparison of anatase-TiO2 and γ-alumina catalytic supports
ARROUVEL, C, DIGNE, M, BREYSSE, M, TOULHOAT, H, RAYBAUD, P
Published in Journal of catalysis (15.02.2004)
Published in Journal of catalysis (15.02.2004)
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Journal Article
Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study
Digne, M., Sautet, P., Raybaud, P., Euzen, P., Toulhoat, H.
Published in Journal of catalysis (01.10.2002)
Published in Journal of catalysis (01.10.2002)
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Journal Article
Adsorption of Unsaturated Hydrocarbons on Pd(111) and Pt(111): A DFT Study
Mittendorfer, Florian, Thomazeau, C, Raybaud, P, Toulhoat, H
Published in The journal of physical chemistry. B (06.11.2003)
Published in The journal of physical chemistry. B (06.11.2003)
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Journal Article
Edge wetting effects of γ-Al2O3 and anatase-TiO2 supports by MoS2 and CoMoS active phases : A DFT study
COSTA, D, ARROUVEL, C, BREYSSE, M, TOULHOAT, H, RAYBAUD, P
Published in Journal of catalysis (10.03.2007)
Published in Journal of catalysis (10.03.2007)
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Journal Article
Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites
Raybaud, P., Hafner, J., Kresse, G., Kasztelan, S., Toulhoat, H.
Published in Journal of catalysis (01.01.2000)
Published in Journal of catalysis (01.01.2000)
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Journal Article
Morphology and Surface Properties of Boehmite (γ-AlOOH): A Density Functional Theory Study
Raybaud, P, Digne, M, Iftimie, R, Wellens, W, Euzen, P, Toulhoat, H
Published in Journal of catalysis (25.07.2001)
Published in Journal of catalysis (25.07.2001)
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Journal Article
Comment on "Electronic properties and charge transfer phenomena in Pt nanoparticles on γ-Al2O3: size, shape, support, and adsorbate effects" by F. Behafarid et al., Phys. Chem. Chem. Phys., 2012, 14, 11766-11779
Raybaud, P, Chizallet, C, Toulhoat, H, Sautet, P
Published in Physical chemistry chemical physics : PCCP (28.12.2012)
Published in Physical chemistry chemical physics : PCCP (28.12.2012)
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Journal Article
Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study
Demuth, T, Hafner, J, Benco, L, Toulhoat, H
Published in The journal of physical chemistry. B (18.05.2000)
Published in The journal of physical chemistry. B (18.05.2000)
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Journal Article
A Density Functional Theory Study of Molecular and Dissociative Adsorption of H 2 on Active Sites in Mordenite
Benco, L., Bucko, T., Hafner, J., Toulhoat, H.
Published in The journal of physical chemistry. B (01.12.2005)
Published in The journal of physical chemistry. B (01.12.2005)
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Journal Article
Periodic trends in hydrodesulfurization: in support of the Sabatier principle
Chianelli, R.R, Berhault, G, Raybaud, P, Kasztelan, S, Hafner, J, Toulhoat, H
Published in Applied catalysis. A, General (08.03.2002)
Published in Applied catalysis. A, General (08.03.2002)
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Journal Article
A Density Functional Theory Study of Molecular and Dissociative Adsorption of H2 on Active Sites in Mordenite
Benco, L, Bucko, T, Hafner, J, Toulhoat, H
Published in The journal of physical chemistry. B (01.12.2005)
Published in The journal of physical chemistry. B (01.12.2005)
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Journal Article