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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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