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Theoretical Study of the Interaction of Water Molecular and Hydrazine Hydrate on the Surfaces of Kaolinite and in Kaolinite

Author: ZhangChao
Tutor: YinHongZong
School: Shandong Agricultural University
Course: Analytical Chemistry
Keywords: Kaolinite Adsorption Density functional theory Hydrogen bond Interactionenergy
CLC: O647.3
Type: Master's thesis
Year: 2013
Downloads: 6
Quote: 0
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Abstract


Nowadays, the researches on kaolinite are becoming popular. As the most commonsolvent, the interaction of water with kaolinite is the basis of all reactions concerning kaolinite.By constructing kaolinite Si-O layer （Si6O18H12） and Al-O layer （Al6O24H30） cluster models,various gas phase properties with the characteristics of water/kaolinite clusters K-Wn （n=1–3） have been explored. These gas phase properties include optimal structures, structuralparameters, hydrogen bonds, interaction energies, NBO charge distributions, vibrationfrequencies, electron density features, electronic potentials, and so on. With an increasingnumber of water molecules, there are also hydrogen bonds between water molecules besidesthe hydrogen bonds between water and the kaolinite surface. The results show that thestabilization of hydrogen bonds is closely connected with the kaolinite surface type, surfacestructure, and position and orientation towards the surface of water molecules. Moreover, theAl-O/water system is more stable than the Si-O/water system. Simultaneously, the hydrogenbonds formed between water molecules are the strongest, followed by those between waterand the Al-O layer and lastly those between water and the Si-O layer. By these results, weobtained more information of kaolinite, and they are helpful for other researches of us.Next, we constructed the kaolinite cluster model Si6Al6O42H42with0.8440and1.0000nm clay layer spacings, and calculated properties of intercalation of n water molecules （n=13）in kaolinite using density functional theory at the B3LYP/6-31G（d） level. The properties areas same as the first part. The results show that the interaction energy gradually decreases withthe increase of number of water molecules. Simultaneously, water molecules intercalatekaolinite through various types of hydrogen bonds, in which hydrogen bonds formingbetween water molecules are the strongest, followed by those forming between water andAl-O layer and forming between water and Si-O layer.Finally, for hydrazine hydrate is now drawing more attention with its alkalinity,adsorption and pollution in clay. So the MP2/6-31G（d）//B3LYP/6-31G（d） level was used toresearch the intercalation of hydrazine hydrate in kaolinite. Results show that the interactionbetween water and hydrazine after adsorption is different compared with before adsorption.Water and hydrazine interact with kaolinite by forming hydrogen bonds, and the adsorptionpoints are nearly in the active parts of kaolinite. In addition, the interaction between hydrazineand kaolinite is stronger than that between hydrazine and water. This is the reason why it isdifficult for us to wipe hydrazine hydrate off from kaolinite layer. Based on the properties andchanges of the system, we put forward two methods to resolve hydrazine pollution.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > The physical chemistry of surface phenomena > Adsorption
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