High-entropy alloys (HEAs), particularly those in the Laves phases, are promising candidates for hydrogen-storage alloys. Recent experiments have revealed that the equiatomic TiZrCrMnFeNi Laves-phase HEA has a potential for hydrogen storage working at room temperature (i.e., without heating) under nearly atmospheric pressure [1,2]. It should be possible to tune the compositions of such Laves-phase HEAs to show more desirable properties for hydrogen storage. We have demonstrated that ab initio H binding energies in TixZr2−xCrMnFeNi become more negative (thus energetically more favorable) on average with increasing the Ti content, consistent with experiments [3]. We will also show how the H adsorption energy depends on the local chemical environment in the Laves-phase HEAs.

[1] P. Edalati, A. Mohammadi, Y. Li, H.-W. Li, R. Floriano, M. Fuji, and K. Edalati, Scr. Mater. 209, 114387 (2022).

[2] P. Edalati, R. Floriano, A. Mohammadi, Y. Li, G. Zepon, H.-W. Li, and K. Edalati, Scr. Mater. 178, 387 (2020).

[3] A. Mohammadi, Y. Ikeda, P. Edalati, M. Mito, B. Grabowski, H.-W. Li, and K. Edalati, Acta Mater. 236, 118117 (2022).