Mechanical Properties of Multifunctional TiF from First-Principles Calculations.

Titanium tetrafluoride (TiF) plays a crucial role in prerestorative dentistry, the synthesis of metal fluorides and titanium silicate thin films, enhancing the photocatalytic activity of TiO, and hydrogen storage applications. Though TiF is touted for superior catalytic activity in deflating the decomposition temperature of metal hydrides, its fundamental properties have not been studied yet. Compressibility is a vital parameter during mechanical milling and hydrogen cycling processes from solid metal hydrides to sustain its stability.