THEORETICAL-ANALYSIS OF CO2 ADDITION TO ION-BOMBARDED POROUS SILICA

Authors
RANGHINO G ANSELMINO A MEDA L TONINI C CEROFOLINI GF
Citation
G. Ranghino et al., THEORETICAL-ANALYSIS OF CO2 ADDITION TO ION-BOMBARDED POROUS SILICA, JOURNAL OF PHYSICAL CHEMISTRY B, 101(39), 1997, pp. 7723-7726
Citations number
21
Categorie Soggetti
Chemistry Physical
Journal title
JOURNAL OF PHYSICAL CHEMISTRY B
ISSN journal
15206106 → ACNP
Volume
101
Issue
39
Year of publication
1997
Pages
7723 - 7726
Database
ISI
SICI code
1089-5647(1997)101:39<7723:TOCATI>2.0.ZU;2-A
Abstract
The CO2 insertion into argon-bombarded porous SiO2 is studied theoreti cally via ab initio molecular dynamics. The results of this analysis a re consistent with CO2 addition to the SiO2 skeleton at the diradical silicon defects produced by the bombardment. Molecular dynamics sugges ts that the addition is initiated with the formation of carboxylate an d evolves to ester-like centers.