Molecular simulation study of argon adsorption on kaolinite surface with an experimental comparison

被引：8

作者：

Niu, Jinan ^{[1
]}

Wang, Duoxiao ^{[1
]}

Wu, Aichun ^{[1
]}

Liu, Zhangsheng ^{[1
]}

Zhang, Shenghui ^{[1
]}

Xu, Cheng ^{[1
]}

Wang, Xiaohong ^{[1
]}

Feng, Peizhong ^{[1
]}

Ou, Xuemei ^{[1
]}

Qiang, Yinghuai ^{[1
]}

机构：

[1] China Univ Min & Technol, Sch Mat Sci & Engn, 1 Daxue Rd, Xuzhou 221116, Jiangsu, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2019年 / 478卷

基金：

中国国家自然科学基金;

关键词：

Clays; Adsorption; Surface analysis; Molecular modeling; COMPUTER-SIMULATION; TITANIUM-DIOXIDE; MONTE-CARLO; HETEROGENEITY; ENERGY; MECHANICS; DFT;

D O I：

10.1016/j.apsusc.2019.01.252

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：

Monte Carlo simulations were employed to study the argon adsorption on kaolinite surface with an experimental comparison. By (001) surface simulation, the low energy peak of isotherm derivative was clearly assigned to the hydroxyl surface, and the high energy peak to the basal oxygen surface. The monolayer adsorption mechanism and the adsorption sites were made according to the distribution and potential of argon on both (001) surface. By simulations of (100) and (010) lateral surfaces, and complete outer surface, the difference between (001) surface simulation and experimental results was clarified and a new destination for derivative peaks was proposed.

引用

页码：230 / 236

页数：7

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