Theoretical modeling study of kaolinite by Combining it with TiO2, ZrO2, and Al2O3

The study found that by adding a group of oxides to modify the properties of the main ingredient, Kaolinite, in ceramics, the addition of aluminum oxide resulted in better results than titanium oxide and zirconium. The physical properties of Kaolinite were also altered, resulting in a change in internal energy (from -1743.441 to -2453.9072 Hartree), the stability increased compared to the case of Kaolinite alone. Additionally, the absorption of the UV-vis is increased from 481.59 nm to 2752 nm. When attempting to add aluminum oxide to Kaolinite, we found that the best ratio was 1:1. Increasing the ratio to 1:2, 1:3, and 1:4 resulted in a significant decrease in internal energy, absorption, and polar determination.