Theoretical Analysis of CO2 Addition to Ion-Bombarded Porous Silica

The CO2 insertion into argon-bombarded porous SiO2 is studied theoretically via ab initio molecular dynamics. The results of this analysis are consistent with CO2 addition to the SiO2 skeleton at the diradical silicon defects produced by the bombardment. Molecular dynamics suggests that the addition...

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Bibliographic Details
Published in:The journal of physical chemistry. B 1997-09, Vol.101 (39), p.7723-7726
Main Authors: Ranghino, G, Anselmino, A, Meda, L, Tonini, C, Cerofolini, G. F
Format: Article
Language:English
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Summary:The CO2 insertion into argon-bombarded porous SiO2 is studied theoretically via ab initio molecular dynamics. The results of this analysis are consistent with CO2 addition to the SiO2 skeleton at the diradical silicon defects produced by the bombardment. Molecular dynamics suggests that the addition is initiated with the formation of carboxylate and evolves to ester-like centers.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp971062n