不同PAM结构单元在高岭石（001）表面的吸附：密度泛函理论研究,Applied Surface Science

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不同PAM结构单元在高岭石（001）表面的吸附：密度泛函理论研究
Applied Surface Science ( IF 6.3 ) Pub Date : 2020-02-01 , DOI: 10.1016/j.apsusc.2019.144324
Bao Ren , Fanfei Min , Lingyun Liu , Jun Chen , Chunfu Liu , Kai Lv

摘要本研究的目的是探索聚丙烯酰胺 (PAM) 如何与高岭石 (0 0 1) 表面相互作用的吸附机制。从 PAM 的结构发展出三种结构单元模型（P-AM、P-AA 和 P-DAC）。用密度泛函理论（DFT）计算吸附能以确定PAM结构单元在高岭石（0 0 1）表面的最佳吸附体系。从最佳吸附系统的Mulliken布居分析、电子密度差、电子态密度和电子局域函数，推导出各吸附系统的吸附机理并理解它们的差异。结果表明，三个PAM结构单元的这些反应位点是O原子。P-AM和P-AA可以通过形成氢键吸附在高岭石(0 0 1)表面。使用 P-DAC 的高岭石 (0 0 1) 表面的相互作用由氢键和静电引力驱动，同时确定静电引力作为主要作用。吸附在高岭石 (0 0 1) 表面的 P-AM 的氢键强度高于 P-DAC 和 P-AA。然而，吸附在高岭石 (0 0 1) 表面的 PAM 结构单元的吸附相互作用顺序是 P-DAC > P-AM > P-AA。吸附在高岭石 (0 0 1) 表面的 P-AM 的氢键强度高于 P-DAC 和 P-AA。然而，吸附在高岭石 (0 0 1) 表面的 PAM 结构单元的吸附相互作用顺序是 P-DAC > P-AM > P-AA。吸附在高岭石 (0 0 1) 表面的 P-AM 的氢键强度高于 P-DAC 和 P-AA。然而，吸附在高岭石 (0 0 1) 表面的 PAM 结构单元的吸附相互作用顺序是 P-DAC > P-AM > P-AA。

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Adsorption of different PAM structural units on kaolinite (001) surface: Density functional theory study

Abstract The objectives of this study are to explore the adsorption mechanisms for how the polyacrylamide (PAM) interact with kaolinite (0 0 1) surface. Three structural unit models (P-AM, P-AA, and P-DAC) were developed from the structure of PAM. The adsorption energies were calculated with density functional theory (DFT) to determine the optimal adsorption system of PAM structural units on the kaolinite (0 0 1) surface. From the Mulliken population analysis, electron density difference, electronic density of states, and electron localization function of the optimal adsorption system, the adsorption mechanism of each adsorption system was derived and their differences were understood. The results show that these reactive sites of the three PAM structural units are O atoms. P-AM and P-AA can be adsorbed on the kaolinite (0 0 1) surface by forming hydrogen bonds. The interaction of kaolinite (0 0 1) surface using P-DAC is driven by both hydrogen bonds and electrostatic attraction, electrostatic attraction as a prevailing role is determined simultaneously. The strength of the hydrogen bonds of the P-AM adsorbed on the kaolinite (0 0 1) surface is higher than that of P-DAC and P-AA. However, the order of the adsorption interaction of the PAM structural units adsorbed onto the kaolinite (0 0 1) surface is P-DAC > P-AM > P-AA.

更新日期：2020-02-01

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