Water adsorption on amorphous silica surfaces: a Car-Parrinello simulation study

被引：48
|
作者：
Mischler, C
Horbach, J
Kob, W
Binder, K
机构：
[1] Johannes Gutenberg Univ Mainz, Inst Phys, D-55099 Mainz, Germany
[2] Univ Montpellier 2, Lab Colloides Verres & Nanomat, F-34095 Montpellier, France
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2005年 / 17卷 / 26期
关键词：
D O I：
10.1088/0953-8984/17/26/001
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD, SiO2 configurations with a free surface are generated which are then used as starting configurations for the CPMD. We study the reaction of a water molecule with a two-membered ring at the temperature T = 300 K. We show that the result of this reaction is the formation of two silanol groups on the surface. The activation energy of the reaction is estimated and it is shown that the reaction is exothermic.
引用
收藏
页码：4005 / 4013
页数：9
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