First-principles study of hydrogen incorporation into the MAX phase Ti 3 AlC 2

Abstract : First-principles calculations have been performed to study hydrogen incorporation into the MAX phase Ti3AlC2. It is found that H atoms are thermally favorable to be incorporated into the interstitial sites of Ti-Al layers in stoichiometric Ti3AlC2. Only when C vacancies exist, H atoms can be incorporated into Ti-C layers. In Ti-Al layers, the hexagonal interstitial site (Ihexa) consisting of three Al atoms and two Ti atoms, the tetrahedral interstitial site (Itetr-2) consisting of one Al atom and three Ti atoms, and the octahedral interstitial site (Ioct-3) consisting of three Ti atoms and three Al atoms are all possible sites for H incorporation. Among them, Itetr-2 is the most stable one, followed by Ioct-3, and the last one is Ihexa sites. The linear synchronous transit optimization study shows that the diffusion of H in the Ti-Al layers is feasible which could be helpful for the continuous insertion and the following extraction of H in Ti3AlC2.
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Contributeur : Beatrice Derory <>
Soumis le : lundi 17 septembre 2018 - 14:00:29
Dernière modification le : mardi 18 septembre 2018 - 01:14:31

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Haimin Ding, Nicolas Glandut, Xiaoliang Fan, Qing Liu, Yu Shi, et al.. First-principles study of hydrogen incorporation into the MAX phase Ti 3 AlC 2. International Journal of Hydrogen Energy, Elsevier, 2016, 41 (15), pp.6387 - 6393. ⟨10.1016/j.ijhydene.2016.03.015⟩. ⟨hal-01875451⟩

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