Ab initio study of the water adsorption on hydroxylated graphite surfaces

被引：52
|
作者：
Collignon, B
Hoang, PNM
Picaud, S [1 ]
Rayez, JC
机构：
[1] Univ Franche Comte, Fac Sci, CNRS, UMR 6624,Lab Phys Mol, F-25030 Besancon, France
[2] Univ Bordeaux 1, CNRS, UMR 5803, Lab Physicochim Mol, F-33405 Talence, France
来源：
CHEMICAL PHYSICS LETTERS | 2005年 / 406卷 / 4-6期
关键词：
D O I：
10.1016/j.cplett.2005.03.026
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In this work, we study the interaction between small water aggregates and hydroxylated graphite surfaces by means of quantum calculations. The hydroxylated graphite surfaces are modelled by anchoring OH groups on the face side or on the edges of a graphite crystallite of nanometer size. The quantum calculations based on the ONIOM approach aim at characterizing the adsorption properties (structure and adsorption energy) of small water aggregates containing up to five water molecules, in order to better understand at a molecular level the role of these OH sites on the hydrophilic properties of graphite surface modelling soot emitted by aircraft. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：430 / 435
页数：6
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