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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Comparative theoretical study of formaldehyde decomposition of PdZn, Cu, and Pd surfaces. Reply to "comment on 'combined in situ and infrared kinetic study of the catalytic CO + NO reaction on Pd(111) at pressures up to 240 mbar'"
- Abstracts: Theoretical study of NH3 adsorption on Fe(110) and Fe(111) surfaces. Does the ring compound [(CH3)2GaNH2]3 form during MOVPE of gallium nitride? Investigations via density functional and reaction rate theories
- Abstracts: A morphological study of the formation of PdH(super x) on thin palladium films. EXAFS and XANES study of a pure and Pd doped novel Sn/SnO(sub x) nanomaterial
- Abstracts: Dynamic process of water sorption in a thermoplastic modified epoxy resin system. Depletion effect on supermolecular assembly: a control of geometry of adsorbed molecules
- Abstracts: Vibrational energy relaxation of the bend fundamental of dilute water in liquid chloroform and d-chloroform. Dynamic optical nonlinearities in aniline tetramers