Modification of electronic properties of Mo2C catalyst by potassium doping: impact on the reactivity in hydrodenitrogenation reaction of indole

Article Abstract:

The effect of potassium (K) doping on electronic surface properties of molybdenum carbide (Mo2C) is analyzed by species-resolved thermal alkali desorption techniques, work-function measurements, and density-functional theory calculations. The study revealed that work-function changes upon K doping are complemented with the density-functional theory (DFT) calculations of density of states structure and the position of the Fermi level, using the cluster approach.

Potassium & Sodium Compounds, Potassium & Compounds, Properties, Structure, Potassium compounds, Fermi surfaces

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Surface structure and stability of MoS(sub x) model clusters

Article Abstract:

Density functional theory computations are carried out to study the structure and stability of MoS(sub x) clusters with the change of sulfur coverage at both Mo and S edges. The interaction between Mo and S edges under the variation of sulfur coverage is analyzed with the change of Mo(sub 27)S(sub x) clusters and the stability of triangular MoS(sub x) clusters are discussed.

Sulfur Compounds, Electric properties, Sulphur compounds

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The role of Ti as a catalyst for the dissociation of hydrogen on a Mg(0001) surface

Article Abstract:

The dissociative chemisorption of hydrogen on both pure and Ti-incorporated Mg(0001) surfaces are studied by ab initio density functional theory (DFT) calculations. Results show that for Ti-incorporated Mg(0001) surface, the activated barrier decreases to 0.103 e V due to strong interaction between the molecular orbital of hydrogen and the d metal state of Ti.

Magnesium Compounds, Chemical reactions, Titanium compounds, Chemical properties

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