期刊
CHEMICAL PHYSICS
卷 575, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2023.112069
关键词
Kaolinite; Chitosan; Interaction mechanism; Density functional theory
The adsorption mechanism of chitosan onto kaolinite surface was investigated by density functional theory (DFT) calculation. It was found that the adsorption energies of chitosan varied significantly on different kaolinite surfaces but showed little difference at different sites on the same surface. The interaction between chitosan and kaolinite was mainly through hydrogen bonds, and the structural difference between kaolinite surfaces was the main reason for the difference in their interaction with chitosan.
The interaction between chitosan and kaolinite has an important influence on the performance of their composites, the adsorption mechanism of chitosan onto kaolinite surface was investigated by density functional theory (DFT) calculation. The results show that the adsorption energies of chitosan have significant difference on different kaolinite surfaces, but has few difference at different sites on the same kaolinite surface. Chitosan structural unit can interact stablely with kaolinite (001) surface through two strong hydrogen bonds and two moderately strong hydrgeon bonds, and the hydrgeon bond formed between the N atom of chitosan and H atom of hydroxyl group is the strongest. However, the interaction between chitosan and kaolinite(001) surface is through two weak hydrogen bonds between the H(N-H, O-H) atoms on chitosan and O atoms on kaolinite(001) surface. The structural difference between kaolinite (001) and (001) surface is the main reason for the obvious difference in their interaction with chitosan.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据