Facile Synthesis of Ti₂AC (A = Zn, Al, In, and Ga) MAX Phases by Hydrogen Incorporation into Crystallographic Voids

While using hydride precursors, such as TiH 2, can promote the formation of some MAX phases, the mechanism for this stabilization effect by hydrogen has been unsolved. Herein, we report a facile synthesis method of Ti 2 AC (A = Zn, Al, In, and Ga) MAX phases using hydrogen as the phase stabilizer at their crystallographic voids. DFT calculations revealed that hydrogen could be incorporated in the center of the Ti 3 A (A = Zn, Al, Ga, and In) cages of Ti 2 AC MAX phases. The hydrogen is accommodated as an anion as a result of electron transfer from the surrounding Ti and A to H, leading to the stabilized state through Coulomb interaction between (Ti 3 A) δ+ and H – . Consequently, high-purity Ti 2 AC (A = Zn, Al, Ga, and In) was directly synthesized under pressure-less and milder temperature conditions by simply employing TiH 2 as the precursor. These findings indicate that utilizing hydrogen could be one of the experimental parameters to facilitate the formation of materials having crystallographic voids.