The search for superior catalytic systems has motivated the prediction, elucidation, and development of new supports. In this work, we propose a zirconium titanate system as an alternative to already reported systems based on single titanium and zirconia dioxides. The predicted crystal was found by performing a structural search from scratch with the USPEX code. Structural stability was investigated using phonon dispersion relations, from phonon band structure calculations. Also, we performed a study of the relative stability of the low-index surfaces. All the structural relaxations and electronic structure calculations were performed in the DFT framework, as is implemented in the VASP code. Our results indicate that the proposed TiZrO4 system is feasible to exist and that their low-index surfaces can be used in later theoretical works to understand the complex catalytic activity in mixed oxides based on TiO2. We are grateful to CONACyT (Grant A1-S-26876) by financial support.

Theoretical prediction of Zirconium Titanate structures

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