Quantum chemical study of the interaction of water molecules with a partially oxidized graphite surface

被引：9
|
作者：
Aksenenko, EV [1 ]
Tarasevich, YI [1 ]
机构：
[1] NATL ACAD SCI UKRAINE,INST COLLOID CHEM & WATER CHEM,UA-252680 KIEV,UKRAINE
来源：
ADSORPTION SCIENCE & TECHNOLOGY | 1996年 / 14卷 / 06期
关键词：
D O I：
10.1177/026361749601400606
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
Quantum chemical (MNDO-PM3) and molecular mechanical calculations are presented for some models describing the interaction of water molecules with hydrophilic adsorption centres on the initial and oxidized basal surface of graphitized carbon black particles. The fact that the calculation results are in reasonable agreement with available experimental data indicates the capability of the methods used to describe the properties of such adsorption systems.
引用
收藏
页码：383 / 391
页数：9
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