Firs-principles investigation of ZrCo and its hydrides

The electronic structures of Zr₈Co₈ and its hydrides have been systematically investigated using the first-principles calculation based on density functional theory. Additionally, the influence of the Ti and Hf doping on the atomic bonding properties of Zr₈Co₈ and its hydrides (Zr₇HfCo₈, Zr₇HfCo₈H, Zr₁₆Co₁₅HfH₄₈, Zr₇TiCo₈, Zr₇TiCo₈H, and Zr₁₆Co₁₅TiH₄₈ compounds) were also studied to provide new insights into the hydrogenation of Zr₈Co₈. The Ti and Hf atoms were occupied the Zr position in the ZrCo alloy, while they were occupied the Co position in the Zr₁₆Co₁₆H₄₈ system. Ti and Hf doping could achieve the purpose of anti-disproportionation. Ti and Hf could weak the Zr–Co bond for the improvement of the hydrogenation performance of Zr₈Co₈, and the covalence of the Co–H bond was higher than that of the Zr–H bond. The existence of a Co–H covalent bond in the crystal is conducive to the hydrogen absorption of Zr₈Co₈ to form Zr₁₆Co₁₆H₄₈. Inhibition of Co–H interaction during Zr₈Co₈ hydrogenation can accelerate the formation of Zr₈Co₈H for the improvement of its hydrogenation performance.