A grand canonical Monte Carlo study of adsorption on graphitic surfaces with defects

被引：45
|
作者：
Turner, AR [1 ]
Quirke, N [1 ]
机构：
[1] Univ Wales, Ctr Computat Chem, Dept Chem, Bangor LL57 2DG, Gwynedd, Wales
来源：
CARBON | 1998年 / 36卷 / 10期
关键词：
adsorption; molecular simulation; defects;
D O I：
10.1016/S0008-6223(98)00136-5
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：
A new hybrid model for defects in graphitic surfaces is proposed. The model allows a wide range of defects to be simulated efficiently. Grand canonical Monte Carlo simulations of the adsorption of nitrogen on graphitic surfaces containing pit defects have been carried out within the new model. The simulations indicate that while adsorption is enhanced at low pressure the high-pressure adsorption is reduced. In contrast to adsorption at 77 K on non-defective surfaces, nitrogen molecules are ordered in the pits. (C) 1998 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：1439 / 1446
页数：8
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