Adsorption of HCl on single-crystal alphs-Al2O3 (0001) surface: a DFT study

Article Abstract:

An attempt is made to study the adsorption of HCl on the basal plane of an alpha-Al2O3 crystal with the help of first principles calculations based on density functional theory (DFT) and the pseudopotential method. Implications of HCl binding to particles of alpha-Al2O3 released in the exhaust of the space shuttle booster rockets on the active chlorine-producing reaction in the stratosphere are discussed.

Hydrochloric Acid, Aluminum Oxide

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Density functional theory studies of chemisorption and diffusion properties of Ni and Ni-thiophene complexes on the MoS2 basal plane

Article Abstract:

The study deals with the introduction of the density functional theory studies, the second part includes the computational methods used, the third part explains the results of the experiment and the fourth part summarizes the conclusions. Several possible adsorption configurations of Ni atoms on the surface are identified.

Science & research, Nickel Compounds, Research, Analysis, Electric properties, Electron configuration

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Theoretical study of the adsorption of acetylene on the Si(001) surface

Article Abstract:

The reactions of hydrocarbons with silicon surfaces, in particular the Si(001) surface and the interactions of acetylene with the Si(001) surface are investigated. Density functional theory with slab models and periodic boundary conditions are used to study the adsorption of acetylene on the Si(001) surface.

Silicon, Acetylene

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