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- W4304997622 endingPage "111849" @default.
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- W4304997622 abstract "The intermetallic compound zirconium-cobalt (ZrCo) is one of promising alternative materials used in the industry of hydrogen isotope storage. Nevertheless, the deterioration of absorption/desorption kinetics induced by hydrogen-induced disproportionation severely impedes its large-scale promotion. This work concentrates on studying the hydrogen diffusion behavior of ZrCo hydrides due to element substitution combined with triaxial strain (−3% ∼ 3 %) under the framework of the first-principles study. The results indicate that the formation of small-volume hydrogen vacancies is facilitated by Ti substitution as well as compressive strain. Moreover, hydrogen diffusion barrier is reduced after the Ti substitution, leading to a significant increase in diffusion rate. When the Ti content reaches 15 %, it is more conductive to improving the dehydrogenation kinetics of hydride. As the compressive strain increases, the diffusion barrier is reduced to a minimum at −3%. In addition, the Ti substitution and strain play a synergistic effect for enhancing hydrogen diffusion rate. Also, it is found that the performance of hydrogen diffusion and dehydrogenation kinetics is attributed to lattice stability associated with the density of states at the Fermi level. This work provides a new insight to improve dehydrogenation kinetics of ZrCoH3 by taking into account element substitution and external strain." @default.
- W4304997622 created "2022-10-14" @default.
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- W4304997622 date "2023-01-01" @default.
- W4304997622 modified "2023-10-16" @default.
- W4304997622 title "Unraveling the substitution and strain-induced hydrogen diffusion performance of ZrCo-based intermetallics" @default.
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- W4304997622 doi "https://doi.org/10.1016/j.commatsci.2022.111849" @default.
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