Theoretical study of the adsorption and decomposition of Sarin on magnesium oxide

Article Abstract:

The adsorption and decomposition of Sarin on the surface of magnesium oxide is studied theoretically using small and large models of the MgO cluster at the B3LYP/6-31G(d) and MP2/6-31G(d) levels of theory. The adsorption on the small fragment of MgO can lead to decomposition of Sarin so that the fluorine atom is removed from Sarin and transferred into the binding distance with the Mg atom of the surface.

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Theoretical study of adsorption of Sarin and Soman on tetrahedral edge clay mineral fragments

Article Abstract:

The adsorption of Sarin (GB) and Soman (GD) on the edge tetrahedral fragments of clay minerals is studied at the B3LYP/6-31G(d) and MP2/6-31G(d) levels of theory. Several different orientations of Sarin and Soman on tetrahedral edge mineral surfaces are found to depend on the charge and a mineral cluster termination.

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Theoretical study of the adsorption of formaldehyde on magnesium oxide nanosurfaces: Size effects and the role of low-coordinated and defect sites

Article Abstract:

The electronic and geometrical of nanoclusters of MgO are investigated by density functional calculations. It also investigates the adsorption of representative's small molecule, formaldehyde, at various low-coordinated and defect sites.

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