Computational Study of Environmental Effects in the Adsorption of DMMP, Sarin, and VX on gamma-Al2O3: Photolysis and Surface Hydroxylation

Content Provider	Semantic Scholar
Author	Bermúdez, Yanetsy Marín
Copyright Year	2009
Abstract	The adsorption of the chemical warfare agent simulant dimethyl methylphosphonate (DMMP) and the real agents Sarin and VX on the γ-Al2O3 surface has been studied using density functional theory. The focus is primarily on two different environmental effects, namely, surface hydroxylation and photoexcitation due to terrestrial solar radiation. Cluster models for the hydroxylated surface have been examined in detail, focusing on the chemical and electronic structure. The energy for formation via dissociative adsorption of H2O, the density of states of the occupied cluster orbitals and the OH deprotonation energies have been compared with results from two-dimensionally periodic slab calculations and, where available, with experimental data. For all three species, adsorption on an OH-free surface occurs via an Al(Td)—O═P dative bond to an unsaturated tetrahedral Al(Td) site. For the hydroxylated surface, OH sites which are 3-fold coordinated to Al are more reactive than one-fold coordinated sites, in agreement ...
Starting Page	1917
Ending Page	1930
Page Count	14
File Format	PDF HTM / HTML
DOI	10.1021/jp809053u
Volume Number	113
Alternate Webpage(s)	http://www.dtic.mil/dtic/tr/fulltext/u2/a536709.pdf
Alternate Webpage(s)	https://doi.org/10.1021/jp809053u
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article