Abstract
Computational thermodynamic tools are employed to design Ti–V–Nb–Cr alloys for hydrogen storage. Calculation of phase diagrams (CALPHAD) is employed to find compositions prone to form body centered cubic (BCC) alloys. A thermodynamic model to calculate pressure-composition-temperature (PCT) diagrams is used to select compositions with plateau pressure above 1 bar at room temperature. Three alloys are synthesized via arc melting and present predominantly BCC structures. The alloys show capacity to absorb hydrogen with fast kinetic without any activation treatment. PCT diagrams demonstrate reasonable values of plateau pressures and thermodynamic properties compared to calculated ones. Cycling experiments are measured to evaluate room-temperature reversibility in the Ti11V30Nb28Cr31 alloy. A continuous reduction in capacity is observed due to stabilization of the face centered cubic (FCC) hydride. The resistance to air exposure of the Ti11V30Nb28Cr31 alloy is investigated. The alloy demonstrated to be easily reactivated after air exposure by a heat treatment under dynamic vacuum.
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