Low reactivity of non-bridging oxygen defects on stoichiometric silica surfaces

被引：20

作者：

Hamad, Said ^{[2
]}

Bromley, Stefan T. ^{[1
,3
,4
]}

机构：

[1] Uni Barcelona, Dept Quim Fis, Barcelona 08028, Spain

[2] UCL, Dept Chem, London WC1H 0AJ, England

[3] Uni Barcelona, Inst Recerca Quim Teor & Computac, Barcelona 08028, Spain

[4] ICREA, Barcelona 08100, Spain

来源：

CHEMICAL COMMUNICATIONS | 2008年 / 35期

关键词：

D O I：

10.1039/b807291d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Using ab initio molecular dynamics simulations we demonstrate that surfaces of stoichiometric silica exhibiting non-bridging oxygen defects can be surprisingly resistant to attack by water.

引用

页码：4156 / 4158

页数：3

共 25 条

[1] Bader RFW., 1990, ATOMS MOL
[2] Columnar-to-disk structural transition in nanoscale (SiO2)N clusters -: art. no. 185505
Bromley, ST
Flikkema, E
[J]. PHYSICAL REVIEW LETTERS, 2005, 95 (18)
[3] Energetics and structures of the initial stages of nucleation of (SiO2)N species:: possible routes to highly symmetrical tetrahedral clustersw
Bromley, Stefan T.
Illas, Francesc
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2007, 9 (09) : 1078 - 1086
[4] Behavior of water in the hydrophobic zeolite silicalite at different temperatures. A Molecular Dynamics Study
Demontis, P
Stara, G
Suffritti, GB
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (18) : 4426 - 4436
[5] Molecular dynamics simulation of the structure and hydroxylation of silica glass surfaces
Du, JC
Cormack, AN
[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2005, 88 (09) : 2532 - 2539
[6] Water-silica surface interactions: A combined quantum-classical molecular dynamic study of energetics and reaction pathways
Du, MH
Kolchin, A
Cheng, HP
[J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (13) : 6418 - 6422
[7] VIBRATIONAL-SPECTRA OF WATER-MOLECULES AT QUARTZ WATER INTERFACES
DU, Q
FREYSZ, E
SHEN, YR
[J]. PHYSICAL REVIEW LETTERS, 1994, 72 (02) : 238 - 241
[8] A combined density functional theory and interatomic potential-based simulation study of the hydration of nano-particulate silicate surfaces
Du, ZM
de Leeuw, NH
[J]. SURFACE SCIENCE, 2004, 554 (2-3) : 193 - 210
[9] Dedicated global optimization search for ground state silica nanoclusters:: (SiO2)N (N=6-12)
Flikkema, E
Bromley, ST
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (28) : 9638 - 9645
[10] Electron trapping at point defects on hydroxylated silica surfaces
Giordano, Livia
Sushko, Peter V.
Pacchioni, Gianfranco
Shluger, Alexander L.
[J]. PHYSICAL REVIEW LETTERS, 2007, 99 (13)

← 1 2 3 →