Enhanced dehydrogenation of LiBH4 with Ti or/and F additives: Insight from first-principles calculations.
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| Title: | Enhanced dehydrogenation of LiBH4 with Ti or/and F additives: Insight from first-principles calculations. |
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| Authors: | Huang, Yong1 (AUTHOR), Mo, Xiaohua2 (AUTHOR), Hu, Chunyan1 (AUTHOR), Ma, Yu1 (AUTHOR), Zuo, Xiaoli1 (AUTHOR), Zhou, Rui1 (AUTHOR), Jiang, Weiqing1 (AUTHOR) wqjiang@gxu.edu.cn |
| Source: | International Journal of Hydrogen Energy. Jan2024:Part D, Vol. 50, p148-159. 12p. |
| Subjects: | Dehydrogenation, Lithium borohydride, Density functional theory, Hydrogen as fuel, Hydrogen storage |
| Abstract: | The present work gives the hydrogen dissociation energies and electronic structures of Li 8−x Ti x B 8 F y H 32−y (x, y = 0 or/and 1) compounds by first-principles density functional theory calculations, with the aim of providing new insights into the enhanced dehydrogenation of LiBH 4 with Ti or/and F additives. The results indicate that substituting more electronegative elements Ti for Li or/and F for H helps to destabilize LiBH 4 , resulting in decreased hydrogen dissociation energies for favorable H-desorption. This is particularly obvious for LiBH 4 sample with Ti + F co-substitution, and associated with the decrease of Li–B, Li–H and B–H bonding interactions, the formation of Ti–B, Ti–H and Li–F bonds, as well as the presence of metallic character. Our work suggests that combined metal cation and nonmetal anion co-doping could effectively modify the properties of LiBH 4 , which is useful for hydrogen storage applications. [Display omitted] • Li 8−x Ti x B 8 F y H 32−y compounds are introduced by Ti substitution for Li or/and F for H. • Synergistic effect of Ti + F co-doping on enhanced dehydrogenation of LiBH 4 is achieved. • LiBH 4 held by weaker Li–B/H and B–H interactions enjoys favorable H-desorption. • Formation of Ti–B/H and Li–F bonds in Li 8−x Ti x B 8 F y H 32−y bulk favors for H-desorption. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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