(Q60159058)

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Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors

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Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors (English)

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Pascal Raybaud

2

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author name string

Hervé Toulhoat

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1

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publication date

May 2003

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published in

Journal of Catalysis

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volume

216

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issue

1-2

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page(s)

63-72

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Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations1This work has been undertaken within the “GdR Dynamique Moléculaire Quantique Appliquée à la Catalyse”

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7 January 2021

Ab initiodensity functional studies of transition-metal sulphides: I. Crystal structure and cohesive properties

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Ab initiodensity functional studies of transition-metal sulphides: II. Electronic structure

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7 January 2021

Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

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Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

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Ab initiomolecular dynamics for liquid metals

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study

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7 January 2021

Promoter Sensitive Shapes of Co(Ni)MoS Nanocatalysts in Sulfo-Reductive Conditions

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7 January 2021

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DOI

10.1016/S0021-9517(02)00118-5

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(Q60159058)

Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors

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