Modification of Electronic Properties of Mo<sub>2</sub>C Catalyst by Potassium Doping:  Impact on the Reactivity in Hydrodenitrogenation Reaction of Indole

Kotarba, Andrzej; Adamski, Grzegorz; Piskorz, Witold; Sojka, Zbigniew; Sayag, Céline; Djéga‐Mariadassou, Gérald

doi:10.1021/jp037105j

Cited by 32 publications

(21 citation statements)

References 46 publications

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“…The Journal of Physical Chemistry C ARTICLE population increases from 3.28 to 3.41 showing the influence of K. Similar results were obtained by Kotarba et al 36 3.2. Methyl Iodide Adsorption on the Clean Mo-Terminated β-Mo 2 C Surface.…”

Section: Computational Methods and Modelsupporting

confidence: 80%

Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted β-Mo₂C Surfaces

et al. 2011

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ABSTRACT:We have studied the effect of K on the adsorption and dis sociation of methyl iodide on the β-Mo 2 C(001) surface using density functional theory calculations, and the results were compared with experimental data. The most favorable sites for methyl iodide adsorption are 3-fold sites on both clean and K-promoted surface. The changes in the work function fit our model as the molecule withdraws charge from the surface. The C-I bond weakens when the molecule adsorbs on the surface, and this effect is more noticeable on the K-promoted surface. The dissociation to an I adsorbed atom and a methyl group adsorbed is energetically favorable for both surfaces, but there is a lower activation barrier on the K-doped surface.

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Section: Computational Methods and Modelsupporting

confidence: 80%

Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted β-Mo₂C Surfaces

et al. 2011

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“…As a result, those findings show that the unique, concise parameter-the catalyst work function-plays the key role in the soot combustion process. The observations of a prime importance of catalyst work function modification for the activity was also observed for other redox reactions [15,16].…”

Section: Resultsmentioning

confidence: 51%

Role of Electronic Factor in Soot Oxidation Process Over Tunnelled and Layered Potassium Iron Oxide Catalysts

et al. 2013

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This paper describes the investigations of the catalytic activity in soot oxidation over well-defined iron oxide based materials. The nanostructuration of iron oxide by potassium into tunnelled (KFeO 2 ) and layered (K 2 Fe 22 O 34 ) ferrites and the surface promotion with CeO 2 results in the marked increase in the catalytic activity (decrease of the ignition temperature down to 210°C and T 10 % to 310°C). The measurements of the catalysts work function showed that both nanostructuration and surface promotion with ceria of the best KFeO 2 phase led to increase of the electron availability (decrease of the work function). Strong correlation of the catalytic activity in soot combustion of the Ce-K-Fe-O systems with the work function value was revealed for the first time in the model studies, and can be used as a guideline for optimisation of the real catalytic filters.

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“…Such effects are specially pronounced in the case of heavy alkali atoms because their large ionic radii give rise to large values of the dipole moment and the associated work function changes (DU µ nDl) [19]. Such effect is not exclusive for metal surfaces but has been also reported for molybdenum carbide catalyst, where doping of potassium led to strongly nonmonotonous changes in the work function correlated with the analogous changes in the rate constant for indole hydrodenitrogenation [20].…”

Section: Introductionmentioning

confidence: 92%

Potassium Promotion of Cobalt Spinel Catalyst for N2O Decomposition—Accounted by Work Function Measurements and DFT Modelling

et al. 2008

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The beneficial effect (decrease of the half conversion temperature by 100°C) of potassium doping, in the range of 0-5 atoms/nm 2 , on N 2 O decomposition over Co 3 O 4 was analyzed by work function measurements and DFT calculations. The optimal potassium surface loading was found to be 1.8 atoms/nm 2 . The effect was explained in terms of electronic promotion gauged by lowering of the catalyst work function by 0.48 eV (for K 2 CO 3 precursor) and 0.44 eV (for KOH). The promotional effect is discussed in relation to the theoretical and experimental surface dipoles determined from Hirshfeld atomic charges and geometry of the postulated potassium adspecies and from the Topping model, respectively.

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Modification of Electronic Properties of Mo₂C Catalyst by Potassium Doping: Impact on the Reactivity in Hydrodenitrogenation Reaction of Indole

Cited by 32 publications

References 46 publications

Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted β-Mo₂C Surfaces

Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted β-Mo₂C Surfaces

Role of Electronic Factor in Soot Oxidation Process Over Tunnelled and Layered Potassium Iron Oxide Catalysts

Potassium Promotion of Cobalt Spinel Catalyst for N2O Decomposition—Accounted by Work Function Measurements and DFT Modelling

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Modification of Electronic Properties of Mo2C Catalyst by Potassium Doping: Impact on the Reactivity in Hydrodenitrogenation Reaction of Indole

Cited by 32 publications

References 46 publications

Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted β-Mo2C Surfaces

Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted β-Mo2C Surfaces

Role of Electronic Factor in Soot Oxidation Process Over Tunnelled and Layered Potassium Iron Oxide Catalysts

Potassium Promotion of Cobalt Spinel Catalyst for N2O Decomposition—Accounted by Work Function Measurements and DFT Modelling

Contact Info

Product

Resources

About

Modification of Electronic Properties of Mo₂C Catalyst by Potassium Doping: Impact on the Reactivity in Hydrodenitrogenation Reaction of Indole

Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted β-Mo₂C Surfaces

Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted β-Mo₂C Surfaces