Utilization of a smart TiCo alloy for pressure-induced hydrogen storage

Abstract One of the most important challenges facing countries is providing cheap energy and renewable sources. Therefore, a smart alloy will be proposed for hydrogen storage due to its ability to expand and contract without breaking and being little affected by heat. In this investigation, the first performance principle is applied to examine the effect and utility of hydrogen absorption in smart TiCo alloy. The hydrogen atoms absorbed at the bridge (TiCoH 3 -B), face-centered cubic (TiCoH 3 ) and tetrahedral interstitial (TiCoH 8 ) sites in TiCo alloy were studied. The elastic constants, enthalpy of formation energy, and tolerance factors show that TiCoH 3 and TiCoH 8 are stable alloys and can be formed, while TiCoH 3 -B is not elastically stable. Cohesive energy shows that increasing induced pressure and hydrogen absorption reduces the stiffness of TiCoH 3 and TiCoH 8 , without alloy collapse. The gravimetric storage capacity of CoTiH 3 and TiCoH 8 is found to be large enough to be suitable as alloys for hydrogen storage. Pugh’s B/G ratio, and anisotropy factor assume that TiCo with or without hydrogen atoms is classified as a ductile and anisotropic alloy, with except for TiCoH 8 has brittle behavior up to 40 GPa. The bonding nature of TiCoH 3 alloy has a mixture of covalent (Co–H) and ionic bond (CoH 6 –Ti). In contrast, TiCoH 8 exhibits a covalent bond in the form of Ti–H–Co. Hydrogen absorption and induced pressure encourage electrons to rearrange into the spin up and down channels resulting in a decrease in the overall magnetic moment of the alloy. The mechanical, electronic, and magnetic properties show promise for industrial applications of these alloys, such as piezoelectric and hydrogen storage, and spin and magnetoelectronic manufacturing.