Interior surface hydroxyl groups in ordered mesoporous silicates

Argon and krypton adsorption on templated mesoporous silicas: molecular simulation and experiment

“…To ensure that the atomistic simulation box has no net electrical charge, oxygen atoms with one dangling bond are saturated with hydrogen atoms; these are placed perpendicularly to the pore surface (in the pore voids), at a distance of 1 Å from the closest unsaturated oxygen atom. It has been shown (Pellenq and Levitz 2002) that the density of OH groups obtained using such a procedure is close to that obtained experimentally for porous silica glasses (7-8 OH per nm 2 ) (Landmesser et al 1997). On the other hand, the density of OH groups reported experimentally at the surface of templated mesoporous silicas is usually smaller, 2-3 OH per nm 2 (for a detailed discussion, see Coasne et al 2006b).…”

Computer Simulation Study of the Diffusion of Water Molecules Confined in Silica Gel

“…In our study the obtained number density of silanol groups on the surface is around 6.5 OH/nm 2 and this value is close to some experimental results 5 ± 1 OH/nm 2 [24,25] and 7 OH/nm 2 [26], but it is much greater than the one in P.Gallo [11]. It might concern β-cristobalite crystalline structure and convex form of our silica particle.…”

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

“…For mesoporous silicas a figure of 4 nm -2 has been reported by Trébosc et al 83 from TG and 29 Si NMR (see section 3.1.5); also from TG and 29 Si NMR, Landmesser et al 84 have evaluated the percentage of Si atoms bearing OH groups and while there is some ambiguity regarding the surface area of their material, a figure in the range 4.2 to 4.6 nm -2 has been estimated.…”