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Highly selective hydrogenation of butadiene on Pt/Sn alloy elucidated by first-principles calculations
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Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Bronsted-Evans-Polanyi Relations: A Theoretical Insight
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Adsorption and Vibrations of a,b–unsaturated Aldehydes on pure Pt and Pt-Sn Alloy (111) Surfaces: II. Crotonaldehyde
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Theoretical elucidation of the selectivity changes for the hydrogenation of unsaturated aldehydes on Pt(111)
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Adsorption of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloys: II. Crotonaldehyde
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Adsorption of simple alkenes on Pt(111) and Pt-Sn surface alloys: bond strength vs. heat of adsorption
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A High Pressure PM-IRRAS Study of CO and O2 Coadsorption and Reactivity on PtSn Alloy Surfaces
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F. J. Cadete Santos Aires
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Vibrational Study of CO Chemisorption on the Pt3Sn(111)-(2 x 2) Surface
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Structure of the Pd8Ni92(110) catalytic surface from first principles
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Structural Identification of Conjugated Molecules on Metal Surfaces by Means of Soft Vibrations
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Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces
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Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2006, 600 (10), pp.2103 - 2112. ⟨10.1016/j.susc.2006.02.045⟩
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Theoretical evidence of PtSn alloy efficiency for CO oxidation
Celine Dupont
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Determination of the crotonaldehyde structures on Pt and PtSn surface alloys from a combined experimental and theoretical study
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Chemo−Regioselectivity in Heterogeneous Catalysis: Competitive Routes for CO and CC Hydrogenations from a Theoretical Approach
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Ethene Epoxidation Selectivity Inhibited by Twisted Oxametallacycle: A DFT Study on Ag Surface-Oxide
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Adsorption thermodynamics of acrolein on Pt (111) in realistic temperature and pressure from first-principle calculations
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Formation of a High Coverage (3 × 3) NO Phase on Pd(111) at Elevated Pressures: Interplay between Kinetic and Thermodynamic Accessibility
Emrah Ozensoy
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David Loffreda
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Philippe Sautet
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Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First-Principles Calculations
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Fabienne Vigné
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Philippe Sautet
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Surface restructuring under gas pressure from first principles: A mechanism for CO-induced removal of the Au(110)-(1x2) reconstruction
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The adsorption of CO on Au(111) at elevated pressures studied by STM, RAIRS and DFT calculations
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Charge transfer complexes between tetranitrofluorenone and polyaromatic compounds from gasoil: a combined DFT and experimental study
Alexandra Milenkovic
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Coverage dependent adsorption of acrolein on Pt(111) from a combination of first principle theory and HREELS study
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Journal of Physical Chemistry B, 2004, 108, pp.9085-9093
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Alloying effects on N-O stretching frequency: a density functional theory study of the adsorption of NO on Pd3Mn(100) and (111) surfaces
D. Loffreda
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Journal of Physical Chemistry B, 2001, 105, pp.3027-3033
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Pd-Mn silica-supported catalysts. 2. Description of the catalytic sites and surface properties for CO and NO chemisorption
A.J. Renouprez
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Journal of Catalysis, 2001, 198, pp.243-255
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Breaking the NO bond on Rh, Pd and Pd3Mn alloy (100) surfaces: a quantum chemical comparison of reaction paths
D. Loffreda
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Journal of Chemical Physics, 2001, 115, pp.8101-8111
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How could organic synthesis help the understanding of the problems of deep hydrodesulfurization of gasoils ?
A. Milenkovic
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Dependence of stretching frequency on surface coverage and adsorbate-adsorbate interactions: a density-functional theory approach of CO on Pd (111)
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Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 1999, 425, pp.68-80
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Selective elimination of akyldibenzothiophenes from gas oil by formation of insoluble charge-transfer complexes
A. Milenkovic
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Energy & Fuels, 1999, 13, pp.881-887
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Molecular and dissociative chemisorption of NO on palladium and rhodium (100) and (111) surfaces: a density-functional periodic study
D. Loffreda
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Journal of Chemical Physics, 1998, 108, pp.6447-6457
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Vibrational frequency and chemisorption site: a DFT-periodic study of NO on Pd(111) and Rh(111) surfaces
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Chemical Physics Letters, 1998, 291, pp.15-23
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