Ab initio simulations of hydroxylation and dehydroxylation reactions at surfaces: amorphous silica and brucite
β Scribed by Masini, P; Bernasconi, M
- Book ID
- 115450115
- Publisher
- Institute of Physics
- Year
- 2002
- Tongue
- English
- Weight
- 357 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0953-8984
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π SIMILAR VOLUMES
Using ab initio density functional theory, we have performed a systematic study of corrosion processes at pure and at hydroxylated surfaces of the silicate minerals diopside Γ°CaMgSi 2 O 6 Γ and a Λkermanite Γ°Ca 2 MgSi 2 O 7 Γ, serving as model systems for multicomponent glasses. The tendency of the
Amorphous silica is a key inorganic material, with applications in many fields such as cromatography, microelectronics, and metal-supported catalysis. Moreover, amorphous silica is the basic constituent of mesoporous ordered materials such as the molecular sieve MCM-41. These materials present high