New Insights into the Traditional Charge Compensation Theory: Amphoteric Behavior of TiO2 under the Guidance of Supply- Demand Relationship

ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma and C Alberto and MM Sun and YS Bu and M Barati and S Ren, ACS OMEGA, 7, 21225-21232 (2022).

DOI: 10.1021/acsomega.2c02252

Polymerization degree theory and traditional charge compensation theory are the most fundamental principles to understand the structure and properties of oxide melts. It can well explain the behavior characteristics of acidic oxides and basic oxides in a melt. However, the amphoteric behavior of oxides cannot be explained well by these two theories. Herein, the octahedral connection mode and the behavior of the amphoteric transition of TiO2 are analyzed by molecular dynamics simulation, and then, a calculation model which can quantitatively calculate the amphoteric transition of the oxide is established by analyzing a large number of data. On the basis of the model, a novel theory of supply and demand is put forward, which can explain the amphoteric transition behavior of oxides very well. To a great extent, the supply and demand theory makes up for the deficiency of the atomic structure theory of oxide melts and provides mechanism explanation and model prediction for the oxide amphoteric transformation behavior.

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