Vacancy formation on MoS (sub 2) hydrodesulfurization catalyst: DFT study of the mechanism

Article Abstract:

A study of the periodic density functional theory of the vacancy formation mechanism on the [10-10] and the [-1010] edges of MoS (sub 2) nanocrystallite, which are the active phases in hydrodesulfurization on catalysis is reported. The kinetics of the vacancy creation is now considered through a detailed analysis of the intermediates and transition states found on the different pathways for the extraction of a surface sulfur atom by a hydrogen molecule of the gas phase.

Sulfur, Chemistry, Analytic, Analytical chemistry, Sulphur

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Structure and stability of molybdenum sulfide fullerenes

Article Abstract:

A combination of experiments and density functional tight binding calculations with molecular dynamics annealing are used to elucidate the structures and electronic properties of octahedral Mo[S.sub.2] fullerenes. The analysis showed that multilayer nanooctahedra of Mo[S.sub.2] with 1000-25000 atoms (Mo + S) is stable. Laser-ablated W[S.sub.2] samples yielded much less faceted and sometimes spherically symmetric nanocages.

Usage, Molecular dynamics, Structure, Fullerenes

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Catalytic behavior of molybdenum suboxides in the selective oxidation of isobutene to methacrolein

Article Abstract:

The catalytic behavior of Mo8O23, a sample composed mainly of Mo8O23 was investigated in the oxidation of isobutene to methacrolein and compared to that of fully oxidized MoO3. Mo8O23 was initially more active and selective than MoO3, but exhibited deactivation with time-on-stream.

Oxidation-reduction reaction, Oxidation reduction reactions, Chemical compounds

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